4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid

C26H20ClF4N5O5 — CID 168873663

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

4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid (PubChem CID 168873663) has the molecular formula C26H20ClF4N5O5 and a molecular weight of 593.92 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid
• PubChem CID: 168873663
• Molecular Formula: C26H20ClF4N5O5
• Molecular Weight: 593.92 g/mol
• Exact Mass: 593.11
• IUPAC Name: 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid
• SMILES: CC[C@@H](C(=O)Nc1ccc(C(=O)O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
• InChI: InChI=1S/C26H20ClF4N5O5/c1-3-19(24(38)32-14-5-6-15(25(39)40)18(28)9-14)35-11-21(41-2)17(10-23(35)37)16-8-13(27)4-7-20(16)36-12-22(33-34-36)26(29,30)31/h4-12,19H,3H2,1-2H3,(H,32,38)(H,39,40)/t19-/m0/s1
• InChIKey: RAWYXWKPYMNTGU-IBGZPJMESA-N
• XLogP: 5.20
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.92
LogP ≤ 5	5.20
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-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid?

The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid (CID 168873663) is 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid?

The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid is CC[C@@H](C(=O)Nc1ccc(C(=O)O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O.

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

The InChIKey is RAWYXWKPYMNTGU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H20ClF4N5O5/c1-3-19(24(38)32-14-5-6-15(25(39)40)18(28)9-14)35-11-21(41-2)17(10-23(35)37)16-8-13(27)4-7-20(16)36-12-22(33-34-36)26(29,30)31/h4-12,19H,3H2,1-2H3,(H,32,38)(H,39,40)/t19-/m0/s1.

What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid?

4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid has a molecular weight of 593.92 g/mol, XLogP of 5.20, 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-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 168873663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).