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

C32H29ClF6N8O — CID 134212363

IUPAC8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C(F)(F)F)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)cccc2c1=O
InChIInChI=1S/C32H29ClF6N8O/c1-29(2,31(34,35)36)16-42-25-17(13-40)14-41-26-22(25)11-18(12-23(26)33)43-27(20-5-4-6-21-19(20)7-10-46(3)28(21)48)24-15-47(45-44-24)30(8-9-30)32(37,38)39/h4-7,10-12,14-15,27,43-45H,8-9,16H2,1-3H3,(H,41,42)/t27-/m0/s1
InChIKeyWONBQGAOOBPRRK-MHZLTWQESA-N
MW691.08 g/mol
LogP7.03
Rot. Bonds8

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

8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 134212363) has the molecular formula C32H29ClF6N8O and a molecular weight of 691.08 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
PubChem CID134212363
Molecular FormulaC32H29ClF6N8O
Molecular Weight691.08 g/mol
Exact Mass690.21
IUPAC Name8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C(F)(F)F)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)cccc2c1=O
InChIInChI=1S/C32H29ClF6N8O/c1-29(2,31(34,35)36)16-42-25-17(13-40)14-41-26-22(25)11-18(12-23(26)33)43-27(20-5-4-6-21-19(20)7-10-46(3)28(21)48)24-15-47(45-44-24)30(8-9-30)32(37,38)39/h4-7,10-12,14-15,27,43-45H,8-9,16H2,1-3H3,(H,41,42)/t27-/m0/s1
InChIKeyWONBQGAOOBPRRK-MHZLTWQESA-N
XLogP7.03
TPSA110.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.08
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (CID 134212363) is 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C(F)(F)F)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)cccc2c1=O.
What is the InChIKey of 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
The InChIKey is WONBQGAOOBPRRK-MHZLTWQESA-N. The full InChI is InChI=1S/C32H29ClF6N8O/c1-29(2,31(34,35)36)16-42-25-17(13-40)14-41-26-22(25)11-18(12-23(26)33)43-27(20-5-4-6-21-19(20)7-10-46(3)28(21)48)24-15-47(45-44-24)30(8-9-30)32(37,38)39/h4-7,10-12,14-15,27,43-45H,8-9,16H2,1-3H3,(H,41,42)/t27-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 691.08 g/mol, XLogP of 7.03, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).