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

C28H22Cl3FN8 — CID 134196122

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

8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196122) has the molecular formula C28H22Cl3FN8 and a molecular weight of 595.90 g/mol. Its IUPAC name is 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196122
• Molecular Formula: C28H22Cl3FN8
• Molecular Weight: 595.90 g/mol
• Exact Mass: 594.10
• IUPAC Name: 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1ncccc1C(Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2c1)c1cn(C(C)C)nn1
• InChI: InChI=1S/C28H22Cl3FN8/c1-14(2)40-13-23(38-39-40)28(18-5-4-8-34-15(18)3)36-17-9-19-26(16(11-33)12-35-27(19)21(30)10-17)37-22-7-6-20(29)24(31)25(22)32/h4-10,12-14,28,36H,1-3H3,(H,35,37)
• InChIKey: UHCLSVQPEBJVOF-UHFFFAOYSA-N
• XLogP: 8.03
• 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	595.90
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196122) is 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is Cc1ncccc1C(Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2c1)c1cn(C(C)C)nn1.

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

The InChIKey is UHCLSVQPEBJVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3FN8/c1-14(2)40-13-23(38-39-40)28(18-5-4-8-34-15(18)3)36-17-9-19-26(16(11-33)12-35-27(19)21(30)10-17)37-22-7-6-20(29)24(31)25(22)32/h4-10,12-14,28,36H,1-3H3,(H,35,37).

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

8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 595.90 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).