4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid

C31H24Cl2F2N8O2 — CID 138677048

About 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid

4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 138677048) has the molecular formula C31H24Cl2F2N8O2 and a molecular weight of 649.49 g/mol. Its IUPAC name is 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 138677048
• Molecular Formula: C31H24Cl2F2N8O2
• Molecular Weight: 649.49 g/mol
• Exact Mass: 648.14
• IUPAC Name: 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@@H](c3ccc(F)cc3)c3cn(C4CCN(C(=O)O)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C31H24Cl2F2N8O2/c32-24-12-20(5-6-26(24)35)38-28-18(14-36)15-37-30-23(28)11-21(13-25(30)33)39-29(17-1-3-19(34)4-2-17)27-16-43(41-40-27)22-7-9-42(10-8-22)31(44)45/h1-6,11-13,15-16,22,29,39H,7-10H2,(H,37,38)(H,44,45)/t29-/m0/s1
• InChIKey: IAMUNYBRHCJTPW-LJAQVGFWSA-N
• XLogP: 7.54
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.49
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid (CID 138677048) is 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid is N#Cc1cnc2c(Cl)cc(N[C@@H](c3ccc(F)cc3)c3cn(C4CCN(C(=O)O)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid?

The InChIKey is IAMUNYBRHCJTPW-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H24Cl2F2N8O2/c32-24-12-20(5-6-26(24)35)38-28-18(14-36)15-37-30-23(28)11-21(13-25(30)33)39-29(17-1-3-19(34)4-2-17)27-16-43(41-40-27)22-7-9-42(10-8-22)31(44)45/h1-6,11-13,15-16,22,29,39H,7-10H2,(H,37,38)(H,44,45)/t29-/m0/s1.

What are the key properties of 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid?

4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 649.49 g/mol, XLogP of 7.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(S)-[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 138677048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).