8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile

C28H27ClFN7O — CID 140819515

IUPAC8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile
SMILES[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H]3CCC[C@@H](O)C3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C28H27ClFN7O/c29-24-12-20(11-23-26(17(13-31)14-32-28(23)24)33-19-2-1-3-22(38)10-19)34-27(16-4-6-18(30)7-5-16)25-15-37(36-35-25)21-8-9-21/h4-7,11-12,14-15,19,21-22,27,34,38H,1-3,8-10H2,(H,32,33)/t19-,22+,27+/m0/s1/i27D
InChIKeyXMUNEHVVENPUQA-ZLOUIFPHSA-N
MW533.03 g/mol
LogP5.74
Rot. Bonds7

About 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile (PubChem CID 140819515) has the molecular formula C28H27ClFN7O and a molecular weight of 533.03 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile
PubChem CID140819515
Molecular FormulaC28H27ClFN7O
Molecular Weight533.03 g/mol
Exact Mass532.20
IUPAC Name8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile
SMILES[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H]3CCC[C@@H](O)C3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C28H27ClFN7O/c29-24-12-20(11-23-26(17(13-31)14-32-28(23)24)33-19-2-1-3-22(38)10-19)34-27(16-4-6-18(30)7-5-16)25-15-37(36-35-25)21-8-9-21/h4-7,11-12,14-15,19,21-22,27,34,38H,1-3,8-10H2,(H,32,33)/t19-,22+,27+/m0/s1/i27D
InChIKeyXMUNEHVVENPUQA-ZLOUIFPHSA-N
XLogP5.74
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile with MolForge

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Related Compounds

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile
CID 140819435
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
CID 140819557
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
CID 157272448
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile
CID 158876281
tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate
CID 140819602
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile
CID 158055946
8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
CID 140819405
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile
CID 158292228
8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile
CID 166790075
4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile
CID 140819359
4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile
CID 158581558
6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 140819608

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile (CID 140819515) is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H]3CCC[C@@H](O)C3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.
What is the InChIKey of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile?
The InChIKey is XMUNEHVVENPUQA-ZLOUIFPHSA-N. The full InChI is InChI=1S/C28H27ClFN7O/c29-24-12-20(11-23-26(17(13-31)14-32-28(23)24)33-19-2-1-3-22(38)10-19)34-27(16-4-6-18(30)7-5-16)25-15-37(36-35-25)21-8-9-21/h4-7,11-12,14-15,19,21-22,27,34,38H,1-3,8-10H2,(H,32,33)/t19-,22+,27+/m0/s1/i27D.
What are the key properties of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile?
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile has a molecular weight of 533.03 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).