8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile

C32H26ClN9 — CID 140819437

IUPAC8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILES[2H]C(Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC#N)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccc(C#N)c1
InChIInChI=1S/C32H26ClN9/c33-27-15-24(38-31(22-8-4-5-20(13-22)16-35)29-19-42(41-40-29)25-9-10-25)14-26-30(23(17-36)18-37-32(26)27)39-28(11-12-34)21-6-2-1-3-7-21/h1-8,13-15,18-19,25,28,31,38,40-41H,9-11H2,(H,37,39)/t28-,31?/m1/s1/i31D
InChIKeyCQUNEEKDNNEMTA-PKJGAICLSA-N
MW573.08 g/mol
LogP6.18
Rot. Bonds9

About 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile (PubChem CID 140819437) has the molecular formula C32H26ClN9 and a molecular weight of 573.08 g/mol. Its IUPAC name is 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
PubChem CID140819437
Molecular FormulaC32H26ClN9
Molecular Weight573.08 g/mol
Exact Mass572.21
IUPAC Name8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILES[2H]C(Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC#N)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccc(C#N)c1
InChIInChI=1S/C32H26ClN9/c33-27-15-24(38-31(22-8-4-5-20(13-22)16-35)29-19-42(41-40-29)25-9-10-25)14-26-30(23(17-36)18-37-32(26)27)39-28(11-12-34)21-6-2-1-3-7-21/h1-8,13-15,18-19,25,28,31,38,40-41H,9-11H2,(H,37,39)/t28-,31?/m1/s1/i31D
InChIKeyCQUNEEKDNNEMTA-PKJGAICLSA-N
XLogP6.18
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.08
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile
CID 140819330
8-chloro-6-[[(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 140819364
8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 159210148
8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile
CID 140819565
8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
CID 140819449
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2-dideuterio-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 159533167
8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 140819658
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 140819257
8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile
CID 159560248
8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 140819291
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile
CID 158784343
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile
CID 147678440

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile (CID 140819437) is 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC#N)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccc(C#N)c1.
What is the InChIKey of 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile?
The InChIKey is CQUNEEKDNNEMTA-PKJGAICLSA-N. The full InChI is InChI=1S/C32H26ClN9/c33-27-15-24(38-31(22-8-4-5-20(13-22)16-35)29-19-42(41-40-29)25-9-10-25)14-26-30(23(17-36)18-37-32(26)27)39-28(11-12-34)21-6-2-1-3-7-21/h1-8,13-15,18-19,25,28,31,38,40-41H,9-11H2,(H,37,39)/t28-,31?/m1/s1/i31D.
What are the key properties of 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile?
8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile has a molecular weight of 573.08 g/mol, XLogP of 6.18, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).