8-chloro-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-carbonitrile

C31H30ClF3N8O — CID 134212319

IUPAC8-chloro-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-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc12
InChIInChI=1S/C31H30ClF3N8O/c1-29(2,3)16-39-25-17(13-36)14-38-26-22(25)11-18(12-23(26)32)40-27(20-5-4-6-21-19(20)7-10-37-28(21)44)24-15-43(42-41-24)30(8-9-30)31(33,34)35/h4-7,10-12,14-15,27,40-42H,8-9,16H2,1-3H3,(H,37,44)(H,38,39)/t27-/m0/s1
InChIKeyLSXGMFAAXDMUAV-MHZLTWQESA-N
MW623.08 g/mol
LogP6.47
Rot. Bonds7

About 8-chloro-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-carbonitrile

8-chloro-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-carbonitrile (PubChem CID 134212319) has the molecular formula C31H30ClF3N8O and a molecular weight of 623.08 g/mol. Its IUPAC name is 8-chloro-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-carbonitrile.

Molecular Properties

Compound Name8-chloro-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-carbonitrile
PubChem CID134212319
Molecular FormulaC31H30ClF3N8O
Molecular Weight623.08 g/mol
Exact Mass622.22
IUPAC Name8-chloro-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-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc12
InChIInChI=1S/C31H30ClF3N8O/c1-29(2,3)16-39-25-17(13-36)14-38-26-22(25)11-18(12-23(26)32)40-27(20-5-4-6-21-19(20)7-10-37-28(21)44)24-15-43(42-41-24)30(8-9-30)31(33,34)35/h4-7,10-12,14-15,27,40-42H,8-9,16H2,1-3H3,(H,37,44)(H,38,39)/t27-/m0/s1
InChIKeyLSXGMFAAXDMUAV-MHZLTWQESA-N
XLogP6.47
TPSA120.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.08
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 8-chloro-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-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-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-carbonitrile?
The IUPAC name of 8-chloro-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-carbonitrile (CID 134212319) is 8-chloro-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-carbonitrile.
What is the SMILES notation for 8-chloro-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-carbonitrile?
The canonical SMILES for 8-chloro-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-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc12.
What is the InChIKey of 8-chloro-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-carbonitrile?
The InChIKey is LSXGMFAAXDMUAV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30ClF3N8O/c1-29(2,3)16-39-25-17(13-36)14-38-26-22(25)11-18(12-23(26)32)40-27(20-5-4-6-21-19(20)7-10-37-28(21)44)24-15-43(42-41-24)30(8-9-30)31(33,34)35/h4-7,10-12,14-15,27,40-42H,8-9,16H2,1-3H3,(H,37,44)(H,38,39)/t27-/m0/s1.
What are the key properties of 8-chloro-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-carbonitrile?
8-chloro-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-carbonitrile has a molecular weight of 623.08 g/mol, XLogP of 6.47, 7 rotatable bonds, 5 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)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).