6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C32H26ClF4N7 — CID 155314472

IUPAC6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4(C(F)(F)F)CC4)nn3)cc(Cl)cc12)c1ccccc1
InChIInChI=1S/C32H26ClF4N7/c1-2-25(19-6-4-3-5-7-19)40-28-21(16-38)17-39-30-24(28)14-22(33)15-26(30)41-29(20-8-10-23(34)11-9-20)27-18-44(43-42-27)31(12-13-31)32(35,36)37/h3-11,14-15,17-18,25,29,41H,2,12-13H2,1H3,(H,39,40)/t25-,29+/m1/s1
InChIKeyBYJQCCNAWGOALL-IRPSRAIASA-N
MW620.05 g/mol
LogP8.31
Rot. Bonds9

About 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 155314472) has the molecular formula C32H26ClF4N7 and a molecular weight of 620.05 g/mol. Its IUPAC name is 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
PubChem CID155314472
Molecular FormulaC32H26ClF4N7
Molecular Weight620.05 g/mol
Exact Mass619.19
IUPAC Name6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4(C(F)(F)F)CC4)nn3)cc(Cl)cc12)c1ccccc1
InChIInChI=1S/C32H26ClF4N7/c1-2-25(19-6-4-3-5-7-19)40-28-21(16-38)17-39-30-24(28)14-22(33)15-26(30)41-29(20-8-10-23(34)11-9-20)27-18-44(43-42-27)31(12-13-31)32(35,36)37/h3-11,14-15,17-18,25,29,41H,2,12-13H2,1H3,(H,39,40)/t25-,29+/m1/s1
InChIKeyBYJQCCNAWGOALL-IRPSRAIASA-N
XLogP8.31
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.05
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314288
6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 155314613
4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314434
8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196986
6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 155314470
8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-3-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134197310
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
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
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
CID 155314721
8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196478
8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile
CID 155314844
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
CID 155314869

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 155314472) is 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is CC[C@@H](Nc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4(C(F)(F)F)CC4)nn3)cc(Cl)cc12)c1ccccc1.
What is the InChIKey of 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The InChIKey is BYJQCCNAWGOALL-IRPSRAIASA-N. The full InChI is InChI=1S/C32H26ClF4N7/c1-2-25(19-6-4-3-5-7-19)40-28-21(16-38)17-39-30-24(28)14-22(33)15-26(30)41-29(20-8-10-23(34)11-9-20)27-18-44(43-42-27)31(12-13-31)32(35,36)37/h3-11,14-15,17-18,25,29,41H,2,12-13H2,1H3,(H,39,40)/t25-,29+/m1/s1.
What are the key properties of 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 620.05 g/mol, XLogP of 8.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).