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

C25H15ClF4N8 — CID 157190217

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

8-chloro-6-[[(R)-deuterio-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile (PubChem CID 157190217) has the molecular formula C25H15ClF4N8 and a molecular weight of 539.90 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-deuterio-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-deuterio-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
• PubChem CID: 157190217
• Molecular Formula: C25H15ClF4N8
• Molecular Weight: 539.90 g/mol
• Exact Mass: 539.11
• IUPAC Name: 8-chloro-6-[[(R)-deuterio-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)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)c1cnn(CF)n1
• InChI: InChI=1S/C25H15ClF4N8/c26-19-6-16(35-23(13-1-3-15(28)4-2-13)21-11-34-38(12-27)37-21)5-18-22(14(8-31)9-32-24(18)19)36-17-7-20(29)25(30)33-10-17/h1-7,9-11,23,35H,12H2,(H,32,36)/t23-/m1/s1/i23D
• InChIKey: APPMIHSZMVUFHU-ONSOOCHESA-N
• XLogP: 6.04
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.90
LogP ≤ 5	6.04
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-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-deuterio-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile (CID 157190217) is 8-chloro-6-[[(R)-deuterio-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(R)-deuterio-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)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)c1cnn(CF)n1.

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

The InChIKey is APPMIHSZMVUFHU-ONSOOCHESA-N. The full InChI is InChI=1S/C25H15ClF4N8/c26-19-6-16(35-23(13-1-3-15(28)4-2-13)21-11-34-38(12-27)37-21)5-18-22(14(8-31)9-32-24(18)19)36-17-7-20(29)25(30)33-10-17/h1-7,9-11,23,35H,12H2,(H,32,36)/t23-/m1/s1/i23D.

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

8-chloro-6-[[(R)-deuterio-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile has a molecular weight of 539.90 g/mol, XLogP of 6.04, 7 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-[2-(fluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 157190217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).