8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C27H19Cl4FN8 — CID 134196157

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196157) has the molecular formula C27H19Cl4FN8 and a molecular weight of 616.32 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196157
• Molecular Formula: C27H19Cl4FN8
• Molecular Weight: 616.32 g/mol
• Exact Mass: 614.05
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)n1cc(C(Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cnc(Cl)cc2Cl)nn1
• InChI: InChI=1S/C27H19Cl4FN8/c1-13(2)40-12-23(38-39-40)27(18-11-34-24(31)8-19(18)28)37-16-5-17-25(36-15-3-4-22(32)20(29)6-15)14(9-33)10-35-26(17)21(30)7-16/h3-8,10-13,27,37H,1-2H3,(H,35,36)
• InChIKey: LBXJSJIZCFBVAW-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.32
LogP ≤ 5	8.37
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-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196157) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is CC(C)n1cc(C(Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cnc(Cl)cc2Cl)nn1.

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

The InChIKey is LBXJSJIZCFBVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl4FN8/c1-13(2)40-12-23(38-39-40)27(18-11-34-24(31)8-19(18)28)37-16-5-17-25(36-15-3-4-22(32)20(29)6-15)14(9-33)10-35-26(17)21(30)7-16/h3-8,10-13,27,37H,1-2H3,(H,35,36).

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 616.32 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(4,6-dichloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).