8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile

C27H19Cl2F3N8 — CID 134212060

About 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212060) has the molecular formula C27H19Cl2F3N8 and a molecular weight of 583.41 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212060
• Molecular Formula: C27H19Cl2F3N8
• Molecular Weight: 583.41 g/mol
• Exact Mass: 582.11
• IUPAC Name: 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(NC(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc2c1Nc1c(F)ccc(Cl)c1F
• InChI: InChI=1S/C27H19Cl2F3N8/c28-18-4-5-20(30)27(23(18)32)37-24-14(9-33)11-35-26-17(24)7-15(8-19(26)29)36-25(13-1-6-22(31)34-10-13)21-12-40(39-38-21)16-2-3-16/h1,4-8,10-12,16,25,36,38-39H,2-3H2,(H,35,37)
• InChIKey: RQHZPPNTFJVIBA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.41
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile (CID 134212060) is 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(NC(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc2c1Nc1c(F)ccc(Cl)c1F.

What is the InChIKey of 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is RQHZPPNTFJVIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F3N8/c28-18-4-5-20(30)27(23(18)32)37-24-14(9-33)11-35-26-17(24)7-15(8-19(26)29)36-25(13-1-6-22(31)34-10-13)21-12-40(39-38-21)16-2-3-16/h1,4-8,10-12,16,25,36,38-39H,2-3H2,(H,35,37).

What are the key properties of 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 583.41 g/mol, XLogP of 6.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-2,6-difluoroanilino)-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).