8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C66H56Cl2F6N16 — CID 157174772

IUPAC8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3ccc(C#N)c4cnccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3ccc(Cl)c4cnccc34)cc12
InChIInChI=1S/C34H28F3N9.C32H28Cl2F3N7/c1-32(2,3)19-43-31-23(15-40)16-42-30-22(14-39)10-20(12-27(30)31)11-26(24-5-4-21(13-38)28-17-41-9-6-25(24)28)29-18-46(45-44-29)33(7-8-33)34(35,36)37;1-30(2,3)17-41-28-19(13-38)14-40-29-23(28)11-18(12-26(29)34)10-22(20-4-5-25(33)24-15-39-9-6-21(20)24)27-16-44(43-42-27)31(7-8-31)32(35,36)37/h4-6,9-10,12,16-18,26H,7-8,11,19H2,1-3H3,(H,42,43);4-6,9,11-12,14-16,22H,7-8,10,17H2,1-3H3,(H,40,41)/t26-;22-/m00/s1
InChIKeyANWNVQXXJYEXRG-YPHOESNRSA-N
MW1258.18 g/mol
LogP15.31
Rot. Bonds14

About 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 157174772) has the molecular formula C66H56Cl2F6N16 and a molecular weight of 1258.18 g/mol. Its IUPAC name is 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
PubChem CID157174772
Molecular FormulaC66H56Cl2F6N16
Molecular Weight1258.18 g/mol
Exact Mass1256.42
IUPAC Name8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3ccc(C#N)c4cnccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3ccc(Cl)c4cnccc34)cc12
InChIInChI=1S/C34H28F3N9.C32H28Cl2F3N7/c1-32(2,3)19-43-31-23(15-40)16-42-30-22(14-39)10-20(12-27(30)31)11-26(24-5-4-21(13-38)28-17-41-9-6-25(24)28)29-18-46(45-44-29)33(7-8-33)34(35,36)37;1-30(2,3)17-41-28-19(13-38)14-40-29-23(28)11-18(12-26(29)34)10-22(20-4-5-25(33)24-15-39-9-6-21(20)24)27-16-44(43-42-27)31(7-8-31)32(35,36)37/h4-6,9-10,12,16-18,26H,7-8,11,19H2,1-3H3,(H,42,43);4-6,9,11-12,14-16,22H,7-8,10,17H2,1-3H3,(H,40,41)/t26-;22-/m00/s1
InChIKeyANWNVQXXJYEXRG-YPHOESNRSA-N
XLogP15.31
TPSA232.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.18
LogP ≤ 515.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile with MolForge

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Related Compounds

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)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile
CID 158227515
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-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196107
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-[[quinolin-3-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134197310
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-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 134196276
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
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-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196026
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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The IUPAC name of 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 157174772) is 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The canonical SMILES for 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3ccc(C#N)c4cnccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3ccc(Cl)c4cnccc34)cc12.
What is the InChIKey of 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The InChIKey is ANWNVQXXJYEXRG-YPHOESNRSA-N. The full InChI is InChI=1S/C34H28F3N9.C32H28Cl2F3N7/c1-32(2,3)19-43-31-23(15-40)16-42-30-22(14-39)10-20(12-27(30)31)11-26(24-5-4-21(13-38)28-17-41-9-6-25(24)28)29-18-46(45-44-29)33(7-8-33)34(35,36)37;1-30(2,3)17-41-28-19(13-38)14-40-29-23(28)11-18(12-26(29)34)10-22(20-4-5-25(33)24-15-39-9-6-21(20)24)27-16-44(43-42-27)31(7-8-31)32(35,36)37/h4-6,9-10,12,16-18,26H,7-8,11,19H2,1-3H3,(H,42,43);4-6,9,11-12,14-16,22H,7-8,10,17H2,1-3H3,(H,40,41)/t26-;22-/m00/s1.
What are the key properties of 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 1258.18 g/mol, XLogP of 15.31, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[(2S)-2-(8-chloroisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2S)-2-(8-cyanoisoquinolin-5-yl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 157174772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).