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

C32H30F3N9O — CID 161191993

IUPAC4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc12
InChIInChI=1S/C32H30F3N9O/c1-30(2,3)17-40-27-19(14-37)15-39-26-18(13-36)11-20(12-24(26)27)41-28(22-5-4-6-23-21(22)7-10-38-29(23)45)25-16-44(43-42-25)31(8-9-31)32(33,34)35/h4-7,10-12,15-16,28,41-43H,8-9,17H2,1-3H3,(H,38,45)(H,39,40)/t28-/m0/s1
InChIKeyUTVNUFJMKSZJIZ-NDEPHWFRSA-N
MW613.65 g/mol
LogP5.69
Rot. Bonds7

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

4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 161191993) has the molecular formula C32H30F3N9O and a molecular weight of 613.65 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile
PubChem CID161191993
Molecular FormulaC32H30F3N9O
Molecular Weight613.65 g/mol
Exact Mass613.25
IUPAC Name4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc12
InChIInChI=1S/C32H30F3N9O/c1-30(2,3)17-40-27-19(14-37)15-39-26-18(13-36)11-20(12-24(26)27)41-28(22-5-4-6-23-21(22)7-10-38-29(23)45)25-16-44(43-42-25)31(8-9-31)32(33,34)35/h4-7,10-12,15-16,28,41-43H,8-9,17H2,1-3H3,(H,38,45)(H,39,40)/t28-/m0/s1
InChIKeyUTVNUFJMKSZJIZ-NDEPHWFRSA-N
XLogP5.69
TPSA144.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-1-(4-(((3,8-dicyano-4-(neopentylamino)-quinolin-6-yl)amino)(6-fluoro-2-methylpyridin-3-yl)methyl)-1H-1,2,3-triazol-1-yl)cyclopropane-1-carboxamide
CID 124181277
(S)-6-(((Ml-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(2-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)methyl)amino)-4-(neopentylamino)quinoline-3,8-dicarbonitrile
CID 134212413
(S)-6-(((2-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)(1-(1-methylcyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)q uin oline-3,8-dicarbonitrile
CID 157766357
(S)-6-(((1-(bicyclo[1.1.1]pentan-1-yl)-1H-1,2,3-triazol-4-yl)(2-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3,8-dicarbonitrile
CID 160726567
(S)-4-(neopentylamino)-6-((quinolin-5-yl(1-(1-(trifluoromethyl)-cyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)quinoline-3,8-dicarbonitrile
CID 124181259
(S)-1-(4-(((3-cyano-8-fluoro-4-(neopentyl-amino)quinolin-6-yl)amino)(6-fluoro-2-methylpyridin-3-yl)methyl)-1H-1,2,3-triazol-1-yl)cyclopropane-1-carboxamide
CID 124181273
(S)-6-((isoquinolin-8-yl(1-(1-(trifluoro-methyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-(neopentylamino)-quinoline-3,8-dicarbonitrile
CID 124181336
(S)-6-(((8-fluoroisoquinolin-5-yl)(1-(1-(1-(trifluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-(neopentyl-amino)quinoline-3,8-dicarbonitrile
CID 124181438
(S)-6-(((8-fluoroquinolin-5-yl)(1-(1-(trifluoro-methyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-(neopentylamino)quinoline-3,8-dicarbonitrile
CID 124181444
(S)-1-(4-(((3,8-dicyano-4-(neopentylamino)quinolin-6-yl)amino)(6-fluoro-2-methylpyridin-3-yl)methyl)-1H-1,2,3-triazol-1-yl)-N,N-dimethylcyclopropane-1-carboxamide
CID 124181459
(S)-6-(((4-methylquinolin-5-yl)(4-(1-(trifluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-(neopentylamino)quinoline-3,8-dicarbonitrile
CID 124181489
(S)-6-(((1-(1-(difluoromethyl)cyciopropy])-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-(neopentylamino)quinoline-3,8-dicarbonitrile
CID 124181490

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile (CID 161191993) is 4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc12.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile?
The InChIKey is UTVNUFJMKSZJIZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H30F3N9O/c1-30(2,3)17-40-27-19(14-37)15-39-26-18(13-36)11-20(12-24(26)27)41-28(22-5-4-6-23-21(22)7-10-38-29(23)45)25-16-44(43-42-25)31(8-9-31)32(33,34)35/h4-7,10-12,15-16,28,41-43H,8-9,17H2,1-3H3,(H,38,45)(H,39,40)/t28-/m0/s1.
What are the key properties of 4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile?
4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 613.65 g/mol, XLogP of 5.69, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 161191993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).