8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile

C32H28Cl2N8 — CID 157249204

About 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile (PubChem CID 157249204) has the molecular formula C32H28Cl2N8 and a molecular weight of 596.54 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile
• PubChem CID: 157249204
• Molecular Formula: C32H28Cl2N8
• Molecular Weight: 596.54 g/mol
• Exact Mass: 595.19
• IUPAC Name: 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile
• SMILES: [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CCC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1Cl
• InChI: InChI=1S/C32H28Cl2N8/c1-2-3-11-27(20-8-5-4-6-9-20)39-29-21(17-35)18-37-30-25(29)15-22(16-26(30)33)38-31(24-10-7-14-36-32(24)34)28-19-42(41-40-28)23-12-13-23/h1,4-10,14-16,18-19,23,27,31,38,40-41H,3,11-13H2,(H,37,39)/t27-,31+/m1/s1/i31D
• InChIKey: SANPTDNFYHOTBD-LIGVEFLLSA-N
• XLogP: 6.86
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile (CID 157249204) is 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CCC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1Cl.

What is the InChIKey of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile?

The InChIKey is SANPTDNFYHOTBD-LIGVEFLLSA-N. The full InChI is InChI=1S/C32H28Cl2N8/c1-2-3-11-27(20-8-5-4-6-9-20)39-29-21(17-35)18-37-30-25(29)15-22(16-26(30)33)38-31(24-10-7-14-36-32(24)34)28-19-42(41-40-28)23-12-13-23/h1,4-10,14-16,18-19,23,27,31,38,40-41H,3,11-13H2,(H,37,39)/t27-,31+/m1/s1/i31D.

What are the key properties of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile?

8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile has a molecular weight of 596.54 g/mol, XLogP of 6.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 157249204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).