8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile

C32H24ClN9 — CID 159210148

About 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile (PubChem CID 159210148) has the molecular formula C32H24ClN9 and a molecular weight of 571.07 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 159210148
• Molecular Formula: C32H24ClN9
• Molecular Weight: 571.07 g/mol
• Exact Mass: 570.19
• IUPAC Name: 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
• SMILES: [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H](CC#N)c3ccccc3)c2c1)(c1cccc(C#N)c1)c1cn(C2CC2)nn1
• InChI: InChI=1S/C32H24ClN9/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/h1-8,13-15,18-19,25,28,31,38H,9-11H2,(H,37,39)/t28-,31+/m0/s1/i31D
• InChIKey: KQJWPWWDXWTZNR-GOHAPWDZSA-N
• XLogP: 6.83
• TPSA: 139.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.07
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile (CID 159210148) is 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H](CC#N)c3ccccc3)c2c1)(c1cccc(C#N)c1)c1cn(C2CC2)nn1.

What is the InChIKey of 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile?

The InChIKey is KQJWPWWDXWTZNR-GOHAPWDZSA-N. The full InChI is InChI=1S/C32H24ClN9/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/h1-8,13-15,18-19,25,28,31,38H,9-11H2,(H,37,39)/t28-,31+/m0/s1/i31D.

What are the key properties of 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile?

8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile has a molecular weight of 571.07 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 159210148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).