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

C26H17Cl4FN8O — CID 134196142

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196142) has the molecular formula C26H17Cl4FN8O and a molecular weight of 618.29 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196142
• Molecular Formula: C26H17Cl4FN8O
• Molecular Weight: 618.29 g/mol
• Exact Mass: 616.03
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@H](c3cn(CCO)nn3)c3cnc(Cl)cc3Cl)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H17Cl4FN8O/c27-18-8-23(30)33-11-17(18)26(22-12-39(3-4-40)38-37-22)36-15-5-16-24(35-14-1-2-21(31)19(28)6-14)13(9-32)10-34-25(16)20(29)7-15/h1-2,5-8,10-12,26,36,40H,3-4H2,(H,34,35)/t26-/m0/s1
• InChIKey: VSMRKKRBUYNPMP-SANMLTNESA-N
• XLogP: 6.78
• TPSA: 124.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.29
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196142) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](c3cn(CCO)nn3)c3cnc(Cl)cc3Cl)cc2c1Nc1ccc(F)c(Cl)c1.

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

The InChIKey is VSMRKKRBUYNPMP-SANMLTNESA-N. The full InChI is InChI=1S/C26H17Cl4FN8O/c27-18-8-23(30)33-11-17(18)26(22-12-39(3-4-40)38-37-22)36-15-5-16-24(35-14-1-2-21(31)19(28)6-14)13(9-32)10-34-25(16)20(29)7-15/h1-2,5-8,10-12,26,36,40H,3-4H2,(H,34,35)/t26-/m0/s1.

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 618.29 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).