4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide

C27H23FN6O4 — CID 121247454

About 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide

4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide (PubChem CID 121247454) has the molecular formula C27H23FN6O4 and a molecular weight of 514.52 g/mol. Its IUPAC name is 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide
• PubChem CID: 121247454
• Molecular Formula: C27H23FN6O4
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide
• SMILES: COc1cn(C(Cc2ccn[nH]2)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(C)ccc1C#N
• InChI: InChI=1S/C27H23FN6O4/c1-15-3-4-16(13-29)20(9-15)21-12-25(35)34(14-24(21)38-2)23(11-18-7-8-31-33-18)27(37)32-17-5-6-19(26(30)36)22(28)10-17/h3-10,12,14,23H,11H2,1-2H3,(H2,30,36)(H,31,33)(H,32,37)
• InChIKey: WQGHMOCTNIIKNM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 155.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide?

The IUPAC name of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide (CID 121247454) is 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide.

What is the SMILES notation for 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide?

The canonical SMILES for 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide is COc1cn(C(Cc2ccn[nH]2)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(C)ccc1C#N.

What is the InChIKey of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide?

The InChIKey is WQGHMOCTNIIKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O4/c1-15-3-4-16(13-29)20(9-15)21-12-25(35)34(14-24(21)38-2)23(11-18-7-8-31-33-18)27(37)32-17-5-6-19(26(30)36)22(28)10-17/h3-10,12,14,23H,11H2,1-2H3,(H2,30,36)(H,31,33)(H,32,37).

What are the key properties of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide?

4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide has a molecular weight of 514.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1H-pyrazol-5-yl)propanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 121247454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).