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

C34H34ClF3N8O — CID 134212364

IUPAC8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-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(C5CC5)CC4)NN3)cccc2c1=O
InChIInChI=1S/C34H34ClF3N8O/c1-32(2,34(36,37)38)18-41-28-19(15-39)16-40-29-25(28)13-21(14-26(29)35)42-30(23-5-4-6-24-22(23)9-12-45(3)31(24)47)27-17-46(44-43-27)33(10-11-33)20-7-8-20/h4-6,9,12-14,16-17,20,30,42-44H,7-8,10-11,18H2,1-3H3,(H,40,41)/t30-/m0/s1
InChIKeyFSRQCQNDCBCDJL-PMERELPUSA-N
MW663.15 g/mol
LogP6.87
Rot. Bonds9

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

8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 134212364) has the molecular formula C34H34ClF3N8O and a molecular weight of 663.15 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
PubChem CID134212364
Molecular FormulaC34H34ClF3N8O
Molecular Weight663.15 g/mol
Exact Mass662.25
IUPAC Name8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-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(C5CC5)CC4)NN3)cccc2c1=O
InChIInChI=1S/C34H34ClF3N8O/c1-32(2,34(36,37)38)18-41-28-19(15-39)16-40-29-25(28)13-21(14-26(29)35)42-30(23-5-4-6-24-22(23)9-12-45(3)31(24)47)27-17-46(44-43-27)33(10-11-33)20-7-8-20/h4-6,9,12-14,16-17,20,30,42-44H,7-8,10-11,18H2,1-3H3,(H,40,41)/t30-/m0/s1
InChIKeyFSRQCQNDCBCDJL-PMERELPUSA-N
XLogP6.87
TPSA110.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.15
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-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)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (CID 134212364) is 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-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)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-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(C5CC5)CC4)NN3)cccc2c1=O.
What is the InChIKey of 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
The InChIKey is FSRQCQNDCBCDJL-PMERELPUSA-N. The full InChI is InChI=1S/C34H34ClF3N8O/c1-32(2,34(36,37)38)18-41-28-19(15-39)16-40-29-25(28)13-21(14-26(29)35)42-30(23-5-4-6-24-22(23)9-12-45(3)31(24)47)27-17-46(44-43-27)33(10-11-33)20-7-8-20/h4-6,9,12-14,16-17,20,30,42-44H,7-8,10-11,18H2,1-3H3,(H,40,41)/t30-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 663.15 g/mol, XLogP of 6.87, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).