3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid

C30H20ClF5N4O3 — CID 86766112

About 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 86766112) has the molecular formula C30H20ClF5N4O3 and a molecular weight of 614.96 g/mol. Its IUPAC name is 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 86766112
• Molecular Formula: C30H20ClF5N4O3
• Molecular Weight: 614.96 g/mol
• Exact Mass: 614.11
• IUPAC Name: 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: N#Cc1cc(NCc2cc(F)c(F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)ccc1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H20ClF5N4O3/c31-24-5-1-16(10-23(24)30(34,35)36)21-4-3-20(9-18(21)13-37)39-15-19-11-25(32)26(33)12-22(19)17-2-6-27(40-14-17)29(43)38-8-7-28(41)42/h1-6,9-12,14,39H,7-8,15H2,(H,38,43)(H,41,42)
• InChIKey: ZLKDMINYFDLAAI-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 115.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.96
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 86766112) is 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid is N#Cc1cc(NCc2cc(F)c(F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)ccc1-c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?

The InChIKey is ZLKDMINYFDLAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF5N4O3/c31-24-5-1-16(10-23(24)30(34,35)36)21-4-3-20(9-18(21)13-37)39-15-19-11-25(32)26(33)12-22(19)17-2-6-27(40-14-17)29(43)38-8-7-28(41)42/h1-6,9-12,14,39H,7-8,15H2,(H,38,43)(H,41,42).

What are the key properties of 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?

3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 614.96 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoanilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 86766112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).