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

C31H27ClFN7 — CID 140819405

IUPAC8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
SMILES[2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC[C@@H](C)c3ccccc3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C31H27ClFN7/c1-19(20-5-3-2-4-6-20)16-35-29-22(15-34)17-36-31-26(29)13-24(14-27(31)32)37-30(21-7-9-23(33)10-8-21)28-18-40(39-38-28)25-11-12-25/h2-10,13-14,17-19,25,30,37H,11-12,16H2,1H3,(H,35,36)/t19-,30?/m1/s1/i30D
InChIKeyHKKFSCRKHVZWKU-UAVXLDFBSA-N
MW553.06 g/mol
LogP7.24
Rot. Bonds9

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

8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 140819405) has the molecular formula C31H27ClFN7 and a molecular weight of 553.06 g/mol. Its IUPAC name is 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
PubChem CID140819405
Molecular FormulaC31H27ClFN7
Molecular Weight553.06 g/mol
Exact Mass552.21
IUPAC Name8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
SMILES[2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC[C@@H](C)c3ccccc3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C31H27ClFN7/c1-19(20-5-3-2-4-6-20)16-35-29-22(15-34)17-36-31-26(29)13-24(14-27(31)32)37-30(21-7-9-23(33)10-8-21)28-18-40(39-38-28)25-11-12-25/h2-10,13-14,17-19,25,30,37H,11-12,16H2,1H3,(H,35,36)/t19-,30?/m1/s1/i30D
InChIKeyHKKFSCRKHVZWKU-UAVXLDFBSA-N
XLogP7.24
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
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-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile
CID 140819435
4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile
CID 158581558
4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile
CID 140819359
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-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile
CID 140819515
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 158659705

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile (CID 140819405) is 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC[C@@H](C)c3ccccc3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.
What is the InChIKey of 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile?
The InChIKey is HKKFSCRKHVZWKU-UAVXLDFBSA-N. The full InChI is InChI=1S/C31H27ClFN7/c1-19(20-5-3-2-4-6-20)16-35-29-22(15-34)17-36-31-26(29)13-24(14-27(31)32)37-30(21-7-9-23(33)10-8-21)28-18-40(39-38-28)25-11-12-25/h2-10,13-14,17-19,25,30,37H,11-12,16H2,1H3,(H,35,36)/t19-,30?/m1/s1/i30D.
What are the key properties of 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile?
8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 553.06 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).