6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile

C34H32F3N9O — CID 160726567

IUPAC6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C(F)(F)F)c4c3)C3=CN(C45CC(C4)C5)NN3)cccc2c1=O
InChIInChI=1S/C34H32F3N9O/c1-32(2,34(35,36)37)18-41-29-21(15-39)16-40-28-20(14-38)9-22(10-26(28)29)42-30(27-17-46(44-43-27)33-11-19(12-33)13-33)24-5-4-6-25-23(24)7-8-45(3)31(25)47/h4-10,16-17,19,30,42-44H,11-13,18H2,1-3H3,(H,40,41)/t19?,30-,33?/m0/s1
InChIKeyRTUFPJIZOARNCR-ZAGPDIDGSA-N
MW639.69 g/mol
LogP5.70
Rot. Bonds8

About 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile (PubChem CID 160726567) has the molecular formula C34H32F3N9O and a molecular weight of 639.69 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
PubChem CID160726567
Molecular FormulaC34H32F3N9O
Molecular Weight639.69 g/mol
Exact Mass639.27
IUPAC Name6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C(F)(F)F)c4c3)C3=CN(C45CC(C4)C5)NN3)cccc2c1=O
InChIInChI=1S/C34H32F3N9O/c1-32(2,34(35,36)37)18-41-29-21(15-39)16-40-28-20(14-38)9-22(10-26(28)29)42-30(27-17-46(44-43-27)33-11-19(12-33)13-33)24-5-4-6-25-23(24)7-8-45(3)31(25)47/h4-10,16-17,19,30,42-44H,11-13,18H2,1-3H3,(H,40,41)/t19?,30-,33?/m0/s1
InChIKeyRTUFPJIZOARNCR-ZAGPDIDGSA-N
XLogP5.70
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?
The IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile (CID 160726567) is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?
The canonical SMILES for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile is Cn1ccc2c([C@H](Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C(F)(F)F)c4c3)C3=CN(C45CC(C4)C5)NN3)cccc2c1=O.
What is the InChIKey of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?
The InChIKey is RTUFPJIZOARNCR-ZAGPDIDGSA-N. The full InChI is InChI=1S/C34H32F3N9O/c1-32(2,34(35,36)37)18-41-29-21(15-39)16-40-28-20(14-38)9-22(10-26(28)29)42-30(27-17-46(44-43-27)33-11-19(12-33)13-33)24-5-4-6-25-23(24)7-8-45(3)31(25)47/h4-10,16-17,19,30,42-44H,11-13,18H2,1-3H3,(H,40,41)/t19?,30-,33?/m0/s1.
What are the key properties of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?
6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile has a molecular weight of 639.69 g/mol, XLogP of 5.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 160726567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).