8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C31H27Cl2F3N8 — CID 134196478

IUPAC8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3ccc(Cl)c4ncccc34)cc12
InChIInChI=1S/C31H27Cl2F3N8/c1-29(2,3)16-40-25-17(13-37)14-39-27-21(25)11-18(12-23(27)33)41-28(20-6-7-22(32)26-19(20)5-4-10-38-26)24-15-44(43-42-24)30(8-9-30)31(34,35)36/h4-7,10-12,14-15,28,41H,8-9,16H2,1-3H3,(H,39,40)/t28-/m0/s1
InChIKeyLHJJNMGGINICSS-NDEPHWFRSA-N
MW639.51 g/mol
LogP8.26
Rot. Bonds7

About 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196478) has the molecular formula C31H27Cl2F3N8 and a molecular weight of 639.51 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134196478
Molecular FormulaC31H27Cl2F3N8
Molecular Weight639.51 g/mol
Exact Mass638.17
IUPAC Name8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3ccc(Cl)c4ncccc34)cc12
InChIInChI=1S/C31H27Cl2F3N8/c1-29(2,3)16-40-25-17(13-37)14-39-27-21(25)11-18(12-23(27)33)41-28(20-6-7-22(32)26-19(20)5-4-10-38-26)24-15-44(43-42-24)30(8-9-30)31(34,35)36/h4-7,10-12,14-15,28,41H,8-9,16H2,1-3H3,(H,39,40)/t28-/m0/s1
InChIKeyLHJJNMGGINICSS-NDEPHWFRSA-N
XLogP8.26
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.51
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile with MolForge

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Related Compounds

8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196496
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-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134197046
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-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134197223
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
CID 134196797
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
6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196105
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-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196095
6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 134196276

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 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) is 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3ccc(Cl)c4ncccc34)cc12.
What is the InChIKey of 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is LHJJNMGGINICSS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H27Cl2F3N8/c1-29(2,3)16-40-25-17(13-37)14-39-27-21(25)11-18(12-23(27)33)41-28(20-6-7-22(32)26-19(20)5-4-10-38-26)24-15-44(43-42-24)30(8-9-30)31(34,35)36/h4-7,10-12,14-15,28,41H,8-9,16H2,1-3H3,(H,39,40)/t28-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 639.51 g/mol, XLogP of 8.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).