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

C30H28ClFN8 — CID 159533167

About 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

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 (PubChem CID 159533167) has the molecular formula C30H28ClFN8 and a molecular weight of 558.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159533167
• Molecular Formula: C30H28ClFN8
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.23
• IUPAC Name: 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
• SMILES: [2H]C([2H])(C)[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@]([2H])(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12)c1ccccc1
• InChI: InChI=1S/C30H28ClFN8/c1-2-25(18-6-4-3-5-7-18)37-28-20(14-33)16-35-30-23(28)12-21(13-24(30)31)36-29(19-8-11-27(32)34-15-19)26-17-40(39-38-26)22-9-10-22/h3-8,11-13,15-17,22,25,29,36,38-39H,2,9-10H2,1H3,(H,35,37)/t25-,29+/m1/s1/i2D2,29D
• InChIKey: AJEFXTDXPAPHIB-QCRYHISPSA-N
• XLogP: 6.34
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C([2H])(C)[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@]([2H])(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is AJEFXTDXPAPHIB-QCRYHISPSA-N. The full InChI is InChI=1S/C30H28ClFN8/c1-2-25(18-6-4-3-5-7-18)37-28-20(14-33)16-35-30-23(28)12-21(13-24(30)31)36-29(19-8-11-27(32)34-15-19)26-17-40(39-38-26)22-9-10-22/h3-8,11-13,15-17,22,25,29,36,38-39H,2,9-10H2,1H3,(H,35,37)/t25-,29+/m1/s1/i2D2,29D.

What are the key properties of 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?

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 has a molecular weight of 558.08 g/mol, XLogP of 6.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159533167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).