5-(4-fluoro-2-methylphenyl)-N-(6-methoxypyridin-3-yl)-N-methylpyrazine-2-carboxamide

ID: ALA1093366

PubChem CID: 46884440

Max Phase: Preclinical

Molecular Formula: C19H17FN4O2

Molecular Weight: 352.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)C(=O)c2cnc(-c3ccc(F)cc3C)cn2)cn1

Standard InChI:  InChI=1S/C19H17FN4O2/c1-12-8-13(20)4-6-15(12)16-10-22-17(11-21-16)19(25)24(2)14-5-7-18(26-3)23-9-14/h4-11H,1-3H3

Standard InChI Key:  XLUINZVWTQZPGK-UHFFFAOYSA-N

Molfile:  

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   -1.1809  -16.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6934  -18.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893  -20.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789  -20.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787  -19.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448  -19.6112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1093366

   5-(4-fluoro-2-methylphenyl)-N-(6-methoxypyridin-3-yl)-N-methylpyrazine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.37

Molecular Weight (Monoisotopic): 352.1336

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 68.21

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.99

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.92

References

1. Brown A, Ellis D, Wallace O, Ralph M..  (2010)  Identification of amide bioisosteres of triazole oxytocin antagonists.,  20  (7): [PMID:20189387] [10.1016/j.bmcl.2010.02.018]

Source

Source(1):

• Scientific Literature