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

C32H32ClF3N8O — CID 134212295

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)cccc2c1=O
InChIInChI=1S/C32H32ClF3N8O/c1-30(2,3)17-39-26-18(14-37)15-38-27-23(26)12-19(13-24(27)33)40-28(21-6-5-7-22-20(21)8-11-43(4)29(22)45)25-16-44(42-41-25)31(9-10-31)32(34,35)36/h5-8,11-13,15-16,28,40-42H,9-10,17H2,1-4H3,(H,38,39)/t28-/m0/s1
InChIKeyOGLWWXCFFNLYBZ-NDEPHWFRSA-N
MW637.11 g/mol
LogP6.48
Rot. Bonds7

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212295) has the molecular formula C32H32ClF3N8O and a molecular weight of 637.11 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-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)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212295
Molecular FormulaC32H32ClF3N8O
Molecular Weight637.11 g/mol
Exact Mass636.23
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)cccc2c1=O
InChIInChI=1S/C32H32ClF3N8O/c1-30(2,3)17-39-26-18(14-37)15-38-27-23(26)12-19(13-24(27)33)40-28(21-6-5-7-22-20(21)8-11-43(4)29(22)45)25-16-44(42-41-25)31(9-10-31)32(34,35)36/h5-8,11-13,15-16,28,40-42H,9-10,17H2,1-4H3,(H,38,39)/t28-/m0/s1
InChIKeyOGLWWXCFFNLYBZ-NDEPHWFRSA-N
XLogP6.48
TPSA110.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.11
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-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)-(2-methyl-1-oxoisoquinolin-5-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)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212295) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-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)-(2-methyl-1-oxoisoquinolin-5-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)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)cccc2c1=O.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is OGLWWXCFFNLYBZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H32ClF3N8O/c1-30(2,3)17-39-26-18(14-37)15-38-27-23(26)12-19(13-24(27)33)40-28(21-6-5-7-22-20(21)8-11-43(4)29(22)45)25-16-44(42-41-25)31(9-10-31)32(34,35)36/h5-8,11-13,15-16,28,40-42H,9-10,17H2,1-4H3,(H,38,39)/t28-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 637.11 g/mol, XLogP of 6.48, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).