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

C33H27F4N9 — CID 134196070

IUPAC6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
SMILESCC(C)(CNc1c(C#N)cnc2c(C#N)cc(NC(c3cn(C45CC(C4)C5)nn3)c3ccc(F)c4ncccc34)cc12)C(F)(F)F
InChIInChI=1S/C33H27F4N9/c1-31(2,33(35,36)37)17-42-28-20(14-39)15-41-27-19(13-38)8-21(9-24(27)28)43-30(23-5-6-25(34)29-22(23)4-3-7-40-29)26-16-46(45-44-26)32-10-18(11-32)12-32/h3-9,15-16,18,30,43H,10-12,17H2,1-2H3,(H,41,42)
InChIKeyKJQWUBGOQPLCSG-UHFFFAOYSA-N
MW625.63 g/mol
LogP6.97
Rot. Bonds8

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

6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile (PubChem CID 134196070) has the molecular formula C33H27F4N9 and a molecular weight of 625.63 g/mol. Its IUPAC name is 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
PubChem CID134196070
Molecular FormulaC33H27F4N9
Molecular Weight625.63 g/mol
Exact Mass625.23
IUPAC Name6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
SMILESCC(C)(CNc1c(C#N)cnc2c(C#N)cc(NC(c3cn(C45CC(C4)C5)nn3)c3ccc(F)c4ncccc34)cc12)C(F)(F)F
InChIInChI=1S/C33H27F4N9/c1-31(2,33(35,36)37)17-42-28-20(14-39)15-41-27-19(13-38)8-21(9-24(27)28)43-30(23-5-6-25(34)29-22(23)4-3-7-40-29)26-16-46(45-44-26)32-10-18(11-32)12-32/h3-9,15-16,18,30,43H,10-12,17H2,1-2H3,(H,41,42)
InChIKeyKJQWUBGOQPLCSG-UHFFFAOYSA-N
XLogP6.97
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
CID 134196797
6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196105
6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
CID 134196261
8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196478
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
CID 134196501
4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile
CID 166646271
6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 166646281
6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 134197206
4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile
CID 134196959
4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196693
8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196496
4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
CID 134196672

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?
The IUPAC name of 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile (CID 134196070) is 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?
The canonical SMILES for 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile is CC(C)(CNc1c(C#N)cnc2c(C#N)cc(NC(c3cn(C45CC(C4)C5)nn3)c3ccc(F)c4ncccc34)cc12)C(F)(F)F.
What is the InChIKey of 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?
The InChIKey is KJQWUBGOQPLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F4N9/c1-31(2,33(35,36)37)17-42-28-20(14-39)15-41-27-19(13-38)8-21(9-24(27)28)43-30(23-5-6-25(34)29-22(23)4-3-7-40-29)26-16-46(45-44-26)32-10-18(11-32)12-32/h3-9,15-16,18,30,43H,10-12,17H2,1-2H3,(H,41,42).
What are the key properties of 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?
6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile has a molecular weight of 625.63 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).