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

C31H30ClF3N8 — CID 134212262

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4ccncc34)cc12
InChIInChI=1S/C31H30ClF3N8/c1-29(2,3)17-39-26-19(13-36)14-38-27-22(26)11-20(12-24(27)32)40-28(21-6-4-5-18-7-10-37-15-23(18)21)25-16-43(42-41-25)30(8-9-30)31(33,34)35/h4-7,10-12,14-16,28,40-42H,8-9,17H2,1-3H3,(H,38,39)/t28-/m0/s1
InChIKeyCGKFBTJSZQMXGV-NDEPHWFRSA-N
MW607.08 g/mol
LogP7.18
Rot. Bonds7

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212262) has the molecular formula C31H30ClF3N8 and a molecular weight of 607.08 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212262
Molecular FormulaC31H30ClF3N8
Molecular Weight607.08 g/mol
Exact Mass606.22
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4ccncc34)cc12
InChIInChI=1S/C31H30ClF3N8/c1-29(2,3)17-39-26-19(13-36)14-38-27-22(26)11-20(12-24(27)32)40-28(21-6-4-5-18-7-10-37-15-23(18)21)25-16-43(42-41-25)30(8-9-30)31(33,34)35/h4-7,10-12,14-16,28,40-42H,8-9,17H2,1-3H3,(H,38,39)/t28-/m0/s1
InChIKeyCGKFBTJSZQMXGV-NDEPHWFRSA-N
XLogP7.18
TPSA100.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.08
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212262) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4ccncc34)cc12.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is CGKFBTJSZQMXGV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30ClF3N8/c1-29(2,3)17-39-26-19(13-36)14-38-27-22(26)11-20(12-24(27)32)40-28(21-6-4-5-18-7-10-37-15-23(18)21)25-16-43(42-41-25)30(8-9-30)31(33,34)35/h4-7,10-12,14-16,28,40-42H,8-9,17H2,1-3H3,(H,38,39)/t28-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 607.08 g/mol, XLogP of 7.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).