8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile

C27H19ClF4N8 — CID 158575563

About 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile

8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile (PubChem CID 158575563) has the molecular formula C27H19ClF4N8 and a molecular weight of 567.96 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
• PubChem CID: 158575563
• Molecular Formula: C27H19ClF4N8
• Molecular Weight: 567.96 g/mol
• Exact Mass: 567.14
• IUPAC Name: 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
• SMILES: [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(F)c(F)c3)c2c1)(c1ccc(F)cc1)c1cn([C@@H](C)CF)nn1
• InChI: InChI=1S/C27H19ClF4N8/c1-14(9-29)40-13-23(38-39-40)25(15-2-4-17(30)5-3-15)36-18-6-20-24(37-19-8-22(31)27(32)35-12-19)16(10-33)11-34-26(20)21(28)7-18/h2-8,11-14,25,36H,9H2,1H3,(H,34,37)/t14-,25+/m0/s1/i25D
• InChIKey: HSPOXUARNYBIHH-JZVXMVTBSA-N
• XLogP: 6.64
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.96
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
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-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile (CID 158575563) is 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(F)c(F)c3)c2c1)(c1ccc(F)cc1)c1cn([C@@H](C)CF)nn1.

What is the InChIKey of 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile?

The InChIKey is HSPOXUARNYBIHH-JZVXMVTBSA-N. The full InChI is InChI=1S/C27H19ClF4N8/c1-14(9-29)40-13-23(38-39-40)25(15-2-4-17(30)5-3-15)36-18-6-20-24(37-19-8-22(31)27(32)35-12-19)16(10-33)11-34-26(20)21(28)7-18/h2-8,11-14,25,36H,9H2,1H3,(H,34,37)/t14-,25+/m0/s1/i25D.

What are the key properties of 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile?

8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile has a molecular weight of 567.96 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-[1-[(2S)-1-fluoropropan-2-yl]triazol-4-yl]methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 158575563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).