4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide

C25H20ClF3N6O4 — CID 135205975

About 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide

4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide (PubChem CID 135205975) has the molecular formula C25H20ClF3N6O4 and a molecular weight of 560.92 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide
• PubChem CID: 135205975
• Molecular Formula: C25H20ClF3N6O4
• Molecular Weight: 560.92 g/mol
• Exact Mass: 560.12
• IUPAC Name: 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide
• SMILES: COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1
• InChI: InChI=1S/C25H20ClF3N6O4/c1-12(25(38)31-14-4-5-15(24(30)37)18(27)8-14)34-11-21(39-2)17(9-22(34)36)16-7-13(26)3-6-20(16)35-10-19(23(28)29)32-33-35/h3-12,23H,1-2H3,(H2,30,37)(H,31,38)/t12-/m0/s1
• InChIKey: JVCAULOQATWKKF-LBPRGKRZSA-N
• XLogP: 4.13
• TPSA: 134.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?

The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide (CID 135205975) is 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide.

What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?

The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide is COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1.

What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?

The InChIKey is JVCAULOQATWKKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H20ClF3N6O4/c1-12(25(38)31-14-4-5-15(24(30)37)18(27)8-14)34-11-21(39-2)17(9-22(34)36)16-7-13(26)3-6-20(16)35-10-19(23(28)29)32-33-35/h3-12,23H,1-2H3,(H2,30,37)(H,31,38)/t12-/m0/s1.

What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?

4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide has a molecular weight of 560.92 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 135205975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).