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

C33H26ClF4N9 — CID 134196065

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

8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196065) has the molecular formula C33H26ClF4N9 and a molecular weight of 661.09 g/mol. Its IUPAC name is 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(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-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196065
• Molecular Formula: C33H26ClF4N9
• Molecular Weight: 661.09 g/mol
• Exact Mass: 660.20
• IUPAC Name: 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CCC#N)c3ccccc3)c2c1)(c1cn(C2(C(F)(F)F)CC2)nn1)c1ccc(F)nc1C
• InChI: InChI=1S/C33H26ClF4N9/c1-19-23(9-10-28(35)42-19)31(27-18-47(46-45-27)32(11-12-32)33(36,37)38)43-22-14-24-29(21(16-40)17-41-30(24)25(34)15-22)44-26(8-5-13-39)20-6-3-2-4-7-20/h2-4,6-7,9-10,14-15,17-18,26,31,43H,5,8,11-12H2,1H3,(H,41,44)/i31D
• InChIKey: FZIBBOOWHDKPMH-BTVGIEKFSA-N
• XLogP: 7.90
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.09
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(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-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196065) is 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(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-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(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-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CCC#N)c3ccccc3)c2c1)(c1cn(C2(C(F)(F)F)CC2)nn1)c1ccc(F)nc1C.

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

The InChIKey is FZIBBOOWHDKPMH-BTVGIEKFSA-N. The full InChI is InChI=1S/C33H26ClF4N9/c1-19-23(9-10-28(35)42-19)31(27-18-47(46-45-27)32(11-12-32)33(36,37)38)43-22-14-24-29(21(16-40)17-41-30(24)25(34)15-22)44-26(8-5-13-39)20-6-3-2-4-7-20/h2-4,6-7,9-10,14-15,17-18,26,31,43H,5,8,11-12H2,1H3,(H,41,44)/i31D.

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

8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 661.09 g/mol, XLogP of 7.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[deuterio-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).