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

C27H20Cl3FN8 — CID 134196865

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(2-chloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196865) has the molecular formula C27H20Cl3FN8 and a molecular weight of 581.87 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(2-chloro-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-[[(2-chloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196865
• Molecular Formula: C27H20Cl3FN8
• Molecular Weight: 581.87 g/mol
• Exact Mass: 580.09
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(2-chloro-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)c2cccnc2Cl)nn1
• InChI: InChI=1S/C27H20Cl3FN8/c1-14(2)39-13-23(37-38-39)26(18-4-3-7-33-27(18)30)36-17-8-19-24(35-16-5-6-22(31)20(28)9-16)15(11-32)12-34-25(19)21(29)10-17/h3-10,12-14,26,36H,1-2H3,(H,34,35)
• InChIKey: HLOFAHSKVKUQIF-UHFFFAOYSA-N
• XLogP: 7.72
• 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	581.87
LogP ≤ 5	7.72
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-[[(2-chloro-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-[[(2-chloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196865) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(2-chloro-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-[[(2-chloro-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-[[(2-chloro-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)c2cccnc2Cl)nn1.

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

The InChIKey is HLOFAHSKVKUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3FN8/c1-14(2)39-13-23(37-38-39)26(18-4-3-7-33-27(18)30)36-17-8-19-24(35-16-5-6-22(31)20(28)9-16)15(11-32)12-34-25(19)21(29)10-17/h3-10,12-14,26,36H,1-2H3,(H,34,35).

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(2-chloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 581.87 g/mol, XLogP of 7.72, 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-[[(2-chloro-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).