8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C31H28ClF3N8 — CID 134196186

IUPAC8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3nnn(C4(C(F)F)CC4)c3F)c3cccc4ncccc34)cc12
InChIInChI=1S/C31H28ClF3N8/c1-30(2,3)16-39-24-17(14-36)15-38-25-21(24)12-18(13-22(25)32)40-26(20-6-4-8-23-19(20)7-5-11-37-23)27-28(33)43(42-41-27)31(9-10-31)29(34)35/h4-8,11-13,15,26,29,40H,9-10,16H2,1-3H3,(H,38,39)
InChIKeyRZONIIXUIQDAHB-UHFFFAOYSA-N
MW605.07 g/mol
LogP7.45
Rot. Bonds8

About 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196186) has the molecular formula C31H28ClF3N8 and a molecular weight of 605.07 g/mol. Its IUPAC name is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134196186
Molecular FormulaC31H28ClF3N8
Molecular Weight605.07 g/mol
Exact Mass604.21
IUPAC Name8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3nnn(C4(C(F)F)CC4)c3F)c3cccc4ncccc34)cc12
InChIInChI=1S/C31H28ClF3N8/c1-30(2,3)16-39-24-17(14-36)15-38-25-21(24)12-18(13-22(25)32)40-26(20-6-4-8-23-19(20)7-5-11-37-23)27-28(33)43(42-41-27)31(9-10-31)29(34)35/h4-8,11-13,15,26,29,40H,9-10,16H2,1-3H3,(H,38,39)
InChIKeyRZONIIXUIQDAHB-UHFFFAOYSA-N
XLogP7.45
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile with MolForge

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Related Compounds

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
8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196496
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
8-chloro-6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-fluoro-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 162370585
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196112
1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide
CID 134212277
8-chloro-6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 162370586
8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196659
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196095
8-chloro-6-[[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-fluoro-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 140840353
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134197140
8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 155314931

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196186) is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3nnn(C4(C(F)F)CC4)c3F)c3cccc4ncccc34)cc12.
What is the InChIKey of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is RZONIIXUIQDAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N8/c1-30(2,3)16-39-24-17(14-36)15-38-25-21(24)12-18(13-22(25)32)40-26(20-6-4-8-23-19(20)7-5-11-37-23)27-28(33)43(42-41-27)31(9-10-31)29(34)35/h4-8,11-13,15,26,29,40H,9-10,16H2,1-3H3,(H,38,39).
What are the key properties of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 605.07 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).