6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C30H28ClF3N8 — CID 155314470

IUPAC6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCc1cc(C#N)ccc1[C@H](Nc1cc(Cl)cc2c(NCC(C)(C)C)c(C#N)cnc12)c1cn(C2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C30H28ClF3N8/c1-17-9-18(12-35)5-6-21(17)27(24-15-42(41-40-24)29(7-8-29)30(32,33)34)39-23-11-20(31)10-22-25(38-16-28(2,3)4)19(13-36)14-37-26(22)23/h5-6,9-11,14-15,27,39H,7-8,16H2,1-4H3,(H,37,38)/t27-/m0/s1
InChIKeyWZBILIPQCMUYEO-MHZLTWQESA-N
MW593.06 g/mol
LogP7.24
Rot. Bonds7

About 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 155314470) has the molecular formula C30H28ClF3N8 and a molecular weight of 593.06 g/mol. Its IUPAC name is 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID155314470
Molecular FormulaC30H28ClF3N8
Molecular Weight593.06 g/mol
Exact Mass592.21
IUPAC Name6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCc1cc(C#N)ccc1[C@H](Nc1cc(Cl)cc2c(NCC(C)(C)C)c(C#N)cnc12)c1cn(C2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C30H28ClF3N8/c1-17-9-18(12-35)5-6-21(17)27(24-15-42(41-40-24)29(7-8-29)30(32,33)34)39-23-11-20(31)10-22-25(38-16-28(2,3)4)19(13-36)14-37-26(22)23/h5-6,9-11,14-15,27,39H,7-8,16H2,1-4H3,(H,37,38)/t27-/m0/s1
InChIKeyWZBILIPQCMUYEO-MHZLTWQESA-N
XLogP7.24
TPSA115.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.06
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile with MolForge

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Related Compounds

4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
CID 155314506
4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
CID 155314536
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
4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196693
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196107
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
8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196496
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
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134197046
6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 155314176
8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile
CID 155314844
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196026

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 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) is 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cc1cc(C#N)ccc1[C@H](Nc1cc(Cl)cc2c(NCC(C)(C)C)c(C#N)cnc12)c1cn(C2(C(F)(F)F)CC2)nn1.
What is the InChIKey of 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is WZBILIPQCMUYEO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28ClF3N8/c1-17-9-18(12-35)5-6-21(17)27(24-15-42(41-40-24)29(7-8-29)30(32,33)34)39-23-11-20(31)10-22-25(38-16-28(2,3)4)19(13-36)14-37-26(22)23/h5-6,9-11,14-15,27,39H,7-8,16H2,1-4H3,(H,37,38)/t27-/m0/s1.
What are the key properties of 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 593.06 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).