8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

C33H27ClF4N8 — CID 134196056

About 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196056) has the molecular formula C33H27ClF4N8 and a molecular weight of 647.08 g/mol. Its IUPAC name is 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196056
• Molecular Formula: C33H27ClF4N8
• Molecular Weight: 647.08 g/mol
• Exact Mass: 646.20
• IUPAC Name: 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC(c3ccccc3)C3CC3)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
• InChI: InChI=1S/C33H27ClF4N8/c1-18-23(9-10-27(35)41-18)31(26-17-46(45-44-26)32(11-12-32)33(36,37)38)42-22-13-24-29(21(15-39)16-40-30(24)25(34)14-22)43-28(20-7-8-20)19-5-3-2-4-6-19/h2-6,9-10,13-14,16-17,20,28,31,42H,7-8,11-12H2,1H3,(H,40,43)/t28?,31-/m0/s1
• InChIKey: OGMWRBSCUBLNFJ-JFINJBMXSA-N
• XLogP: 8.01
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.08
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196056) is 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC(c3ccccc3)C3CC3)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.

What is the InChIKey of 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is OGMWRBSCUBLNFJ-JFINJBMXSA-N. The full InChI is InChI=1S/C33H27ClF4N8/c1-18-23(9-10-27(35)41-18)31(26-17-46(45-44-26)32(11-12-32)33(36,37)38)42-22-13-24-29(21(15-39)16-40-30(24)25(34)14-22)43-28(20-7-8-20)19-5-3-2-4-6-19/h2-6,9-10,13-14,16-17,20,28,31,42H,7-8,11-12H2,1H3,(H,40,43)/t28?,31-/m0/s1.

What are the key properties of 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 647.08 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[[cyclopropyl(phenyl)methyl]amino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).