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

C29H27ClF4N8 — CID 134196956

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

8-chloro-4-(cyclohexylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196956) has the molecular formula C29H27ClF4N8 and a molecular weight of 599.04 g/mol. Its IUPAC name is 8-chloro-4-(cyclohexylamino)-6-[[(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-(cyclohexylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196956
• Molecular Formula: C29H27ClF4N8
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.20
• IUPAC Name: 8-chloro-4-(cyclohexylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NC3CCCCC3)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
• InChI: InChI=1S/C29H27ClF4N8/c1-16-20(7-8-24(31)37-16)27(23-15-42(41-40-23)28(9-10-28)29(32,33)34)39-19-11-21-25(38-18-5-3-2-4-6-18)17(13-35)14-36-26(21)22(30)12-19/h7-8,11-12,14-15,18,27,39H,2-6,9-10H2,1H3,(H,36,38)
• InChIKey: ORPQBJVVHVEAEU-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	7.19
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-(cyclohexylamino)-6-[[(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-(cyclohexylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196956) is 8-chloro-4-(cyclohexylamino)-6-[[(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-(cyclohexylamino)-6-[[(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-(cyclohexylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NC3CCCCC3)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.

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

The InChIKey is ORPQBJVVHVEAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF4N8/c1-16-20(7-8-24(31)37-16)27(23-15-42(41-40-23)28(9-10-28)29(32,33)34)39-19-11-21-25(38-18-5-3-2-4-6-18)17(13-35)14-36-26(21)22(30)12-19/h7-8,11-12,14-15,18,27,39H,2-6,9-10H2,1H3,(H,36,38).

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

8-chloro-4-(cyclohexylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 599.04 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(cyclohexylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).