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

C26H22ClF3N6O4 — CID 135205281

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

4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide (PubChem CID 135205281) has the molecular formula C26H22ClF3N6O4 and a molecular weight of 574.95 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]butanoyl]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]butanoyl]amino]-2-fluorobenzamide
• PubChem CID: 135205281
• Molecular Formula: C26H22ClF3N6O4
• Molecular Weight: 574.95 g/mol
• Exact Mass: 574.13
• IUPAC Name: 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide
• SMILES: CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
• InChI: InChI=1S/C26H22ClF3N6O4/c1-3-20(26(39)32-14-5-6-15(25(31)38)18(28)9-14)35-12-22(40-2)17(10-23(35)37)16-8-13(27)4-7-21(16)36-11-19(24(29)30)33-34-36/h4-12,20,24H,3H2,1-2H3,(H2,31,38)(H,32,39)/t20-/m0/s1
• InChIKey: OETZVLILMHLZTG-FQEVSTJZSA-N
• XLogP: 4.52
• TPSA: 134.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.95
LogP ≤ 5	4.52
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]butanoyl]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]butanoyl]amino]-2-fluorobenzamide (CID 135205281) is 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]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]butanoyl]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]butanoyl]amino]-2-fluorobenzamide is CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.

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

The InChIKey is OETZVLILMHLZTG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22ClF3N6O4/c1-3-20(26(39)32-14-5-6-15(25(31)38)18(28)9-14)35-12-22(40-2)17(10-23(35)37)16-8-13(27)4-7-21(16)36-11-19(24(29)30)33-34-36/h4-12,20,24H,3H2,1-2H3,(H2,31,38)(H,32,39)/t20-/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]butanoyl]amino]-2-fluorobenzamide?

4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide has a molecular weight of 574.95 g/mol, XLogP of 4.52, 9 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]butanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 135205281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).