6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C27H20ClF3N8 — CID 155314668

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

6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314668) has the molecular formula C27H20ClF3N8 and a molecular weight of 548.96 g/mol. Its IUPAC name is 6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314668
• Molecular Formula: C27H20ClF3N8
• Molecular Weight: 548.96 g/mol
• Exact Mass: 548.15
• IUPAC Name: 6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)n1cc([C@@H](Nc2cc(Cl)cc3c(Nc4cnc(F)c(F)c4)c(C#N)cnc23)c2ccc(F)cc2)nn1
• InChI: InChI=1S/C27H20ClF3N8/c1-14(2)39-13-23(37-38-39)25(15-3-5-18(29)6-4-15)36-22-8-17(28)7-20-24(16(10-32)11-33-26(20)22)35-19-9-21(30)27(31)34-12-19/h3-9,11-14,25,36H,1-2H3,(H,33,35)/t25-/m0/s1
• InChIKey: XCXWWWZOSMQCBF-VWLOTQADSA-N
• XLogP: 6.69
• 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	548.96
LogP ≤ 5	6.69
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-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 155314668) is 6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is CC(C)n1cc([C@@H](Nc2cc(Cl)cc3c(Nc4cnc(F)c(F)c4)c(C#N)cnc23)c2ccc(F)cc2)nn1.

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

The InChIKey is XCXWWWZOSMQCBF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H20ClF3N8/c1-14(2)39-13-23(37-38-39)25(15-3-5-18(29)6-4-15)36-22-8-17(28)7-20-24(16(10-32)11-33-26(20)22)35-19-9-21(30)27(31)34-12-19/h3-9,11-14,25,36H,1-2H3,(H,33,35)/t25-/m0/s1.

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

6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 548.96 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).