8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile

C29H29ClFN7O — CID 140819435

IUPAC8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile
SMILES[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H]3CCCC[C@@H]3CO)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C29H29ClFN7O/c30-24-12-21(34-28(17-5-7-20(31)8-6-17)26-15-38(37-36-26)22-9-10-22)11-23-27(19(13-32)14-33-29(23)24)35-25-4-2-1-3-18(25)16-39/h5-8,11-12,14-15,18,22,25,28,34,39H,1-4,9-10,16H2,(H,33,35)/t18-,25+,28-/m1/s1/i28D
InChIKeyNSTQIEFFFXXSEK-HANUOIRMSA-N
MW547.06 g/mol
LogP5.99
Rot. Bonds8

About 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile (PubChem CID 140819435) has the molecular formula C29H29ClFN7O and a molecular weight of 547.06 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile
PubChem CID140819435
Molecular FormulaC29H29ClFN7O
Molecular Weight547.06 g/mol
Exact Mass546.22
IUPAC Name8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile
SMILES[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H]3CCCC[C@@H]3CO)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C29H29ClFN7O/c30-24-12-21(34-28(17-5-7-20(31)8-6-17)26-15-38(37-36-26)22-9-10-22)11-23-27(19(13-32)14-33-29(23)24)35-25-4-2-1-3-18(25)16-39/h5-8,11-12,14-15,18,22,25,28,34,39H,1-4,9-10,16H2,(H,33,35)/t18-,25+,28-/m1/s1/i28D
InChIKeyNSTQIEFFFXXSEK-HANUOIRMSA-N
XLogP5.99
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]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,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile
CID 140819515
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
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-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile
CID 158876281
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-[[(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
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
8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile
CID 166790075

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 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) is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]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,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H]3CCCC[C@@H]3CO)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,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile?
The InChIKey is NSTQIEFFFXXSEK-HANUOIRMSA-N. The full InChI is InChI=1S/C29H29ClFN7O/c30-24-12-21(34-28(17-5-7-20(31)8-6-17)26-15-38(37-36-26)22-9-10-22)11-23-27(19(13-32)14-33-29(23)24)35-25-4-2-1-3-18(25)16-39/h5-8,11-12,14-15,18,22,25,28,34,39H,1-4,9-10,16H2,(H,33,35)/t18-,25+,28-/m1/s1/i28D.
What are the key properties of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile?
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile has a molecular weight of 547.06 g/mol, XLogP of 5.99, 8 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,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).