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

C25H14ClF5N8 — CID 155314775

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

6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile (PubChem CID 155314775) has the molecular formula C25H14ClF5N8 and a molecular weight of 556.89 g/mol. Its IUPAC name is 6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
• PubChem CID: 155314775
• Molecular Formula: C25H14ClF5N8
• Molecular Weight: 556.89 g/mol
• Exact Mass: 556.10
• IUPAC Name: 6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(N[C@@H](c3ccc(F)cc3)c3cnn(C(F)F)n3)cc(Cl)cc2c1Nc1cnc(F)c(F)c1
• InChI: InChI=1S/C25H14ClF5N8/c26-14-5-17-21(36-16-7-18(28)24(29)34-10-16)13(8-32)9-33-23(17)19(6-14)37-22(12-1-3-15(27)4-2-12)20-11-35-39(38-20)25(30)31/h1-7,9-11,22,25,37H,(H,33,36)/t22-/m0/s1
• InChIKey: BFJKYHXYBPUBSU-QFIPXVFZSA-N
• XLogP: 6.50
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.89
LogP ≤ 5	6.50
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 6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile (CID 155314775) is 6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile is N#Cc1cnc2c(N[C@@H](c3ccc(F)cc3)c3cnn(C(F)F)n3)cc(Cl)cc2c1Nc1cnc(F)c(F)c1.

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

The InChIKey is BFJKYHXYBPUBSU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H14ClF5N8/c26-14-5-17-21(36-16-7-18(28)24(29)34-10-16)13(8-32)9-33-23(17)19(6-14)37-22(12-1-3-15(27)4-2-12)20-11-35-39(38-20)25(30)31/h1-7,9-11,22,25,37H,(H,33,36)/t22-/m0/s1.

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

6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile has a molecular weight of 556.89 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).