8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile

C27H23ClF3N7 — CID 158876281

IUPAC8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile
SMILES[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NCC3(C(F)F)CC3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C27H23ClF3N7/c28-21-10-18(9-20-23(16(11-32)12-33-25(20)21)34-14-27(7-8-27)26(30)31)35-24(15-1-3-17(29)4-2-15)22-13-38(37-36-22)19-5-6-19/h1-4,9-10,12-13,19,24,26,35H,5-8,14H2,(H,33,34)/t24-/m1/s1/i24D
InChIKeyJCLXQIXLUSLFJP-VNFZBKMJSA-N
MW538.98 g/mol
LogP6.48
Rot. Bonds9

About 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile (PubChem CID 158876281) has the molecular formula C27H23ClF3N7 and a molecular weight of 538.98 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile
PubChem CID158876281
Molecular FormulaC27H23ClF3N7
Molecular Weight538.98 g/mol
Exact Mass538.17
IUPAC Name8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile
SMILES[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NCC3(C(F)F)CC3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C27H23ClF3N7/c28-21-10-18(9-20-23(16(11-32)12-33-25(20)21)34-14-27(7-8-27)26(30)31)35-24(15-1-3-17(29)4-2-15)22-13-38(37-36-22)19-5-6-19/h1-4,9-10,12-13,19,24,26,35H,5-8,14H2,(H,33,34)/t24-/m1/s1/i24D
InChIKeyJCLXQIXLUSLFJP-VNFZBKMJSA-N
XLogP6.48
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.98
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]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-[(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-[[(1S,3R)-3-hydroxycyclohexyl]amino]quinoline-3-carbonitrile
CID 140819515
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-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile
CID 166790075
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile
CID 158292228
6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile
CID 140819477
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 158659705
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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile (CID 158876281) is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NCC3(C(F)F)CC3)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-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile?
The InChIKey is JCLXQIXLUSLFJP-VNFZBKMJSA-N. The full InChI is InChI=1S/C27H23ClF3N7/c28-21-10-18(9-20-23(16(11-32)12-33-25(20)21)34-14-27(7-8-27)26(30)31)35-24(15-1-3-17(29)4-2-15)22-13-38(37-36-22)19-5-6-19/h1-4,9-10,12-13,19,24,26,35H,5-8,14H2,(H,33,34)/t24-/m1/s1/i24D.
What are the key properties of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile?
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile has a molecular weight of 538.98 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 158876281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).