8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C28H29ClF2N8 — CID 134196659

IUPAC8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILES[2H]C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cn(C2(C(F)F)CC2)nn1)c1cccnc1C
InChIInChI=1S/C28H29ClF2N8/c1-16-19(6-5-9-33-16)25(22-14-39(38-37-22)28(7-8-28)26(30)31)36-18-10-20-23(35-15-27(2,3)4)17(12-32)13-34-24(20)21(29)11-18/h5-6,9-11,13-14,25-26,36H,7-8,15H2,1-4H3,(H,34,35)/i25D
InChIKeyREWHRPDREGMJEK-ZPJDWWTCSA-N
MW552.05 g/mol
LogP6.47
Rot. Bonds8

About 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196659) has the molecular formula C28H29ClF2N8 and a molecular weight of 552.05 g/mol. Its IUPAC name is 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134196659
Molecular FormulaC28H29ClF2N8
Molecular Weight552.05 g/mol
Exact Mass551.22
IUPAC Name8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILES[2H]C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cn(C2(C(F)F)CC2)nn1)c1cccnc1C
InChIInChI=1S/C28H29ClF2N8/c1-16-19(6-5-9-33-16)25(22-14-39(38-37-22)28(7-8-28)26(30)31)36-18-10-20-23(35-15-27(2,3)4)17(12-32)13-34-24(20)21(29)11-18/h5-6,9-11,13-14,25-26,36H,7-8,15H2,1-4H3,(H,34,35)/i25D
InChIKeyREWHRPDREGMJEK-ZPJDWWTCSA-N
XLogP6.47
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile with MolForge

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Related Compounds

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-[[[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-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196112
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-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196582
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196164
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-[[[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
8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 140819725
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-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196496
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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 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) is 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cn(C2(C(F)F)CC2)nn1)c1cccnc1C.
What is the InChIKey of 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is REWHRPDREGMJEK-ZPJDWWTCSA-N. The full InChI is InChI=1S/C28H29ClF2N8/c1-16-19(6-5-9-33-16)25(22-14-39(38-37-22)28(7-8-28)26(30)31)36-18-10-20-23(35-15-27(2,3)4)17(12-32)13-34-24(20)21(29)11-18/h5-6,9-11,13-14,25-26,36H,7-8,15H2,1-4H3,(H,34,35)/i25D.
What are the key properties of 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 552.05 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).