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

C27H24Cl2FN7O — CID 134197087

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[3,6-dihydro-2H-pyran-4-yl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134197087) has the molecular formula C27H24Cl2FN7O and a molecular weight of 552.44 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[3,6-dihydro-2H-pyran-4-yl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[3,6-dihydro-2H-pyran-4-yl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134197087
• Molecular Formula: C27H24Cl2FN7O
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.14
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[3,6-dihydro-2H-pyran-4-yl-(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)C2=CCOCC2)nn1
• InChI: InChI=1S/C27H24Cl2FN7O/c1-15(2)37-14-24(35-36-37)26(16-5-7-38-8-6-16)34-19-9-20-25(33-18-3-4-23(30)21(28)10-18)17(12-31)13-32-27(20)22(29)11-19/h3-5,9-11,13-15,26,34H,6-8H2,1-2H3,(H,32,33)
• InChIKey: ZAAAQXYSGFLYEK-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 100.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[3,6-dihydro-2H-pyran-4-yl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134197087) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[3,6-dihydro-2H-pyran-4-yl-(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-[[3,6-dihydro-2H-pyran-4-yl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[3,6-dihydro-2H-pyran-4-yl-(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)C2=CCOCC2)nn1.

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

The InChIKey is ZAAAQXYSGFLYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN7O/c1-15(2)37-14-24(35-36-37)26(16-5-7-38-8-6-16)34-19-9-20-25(33-18-3-4-23(30)21(28)10-18)17(12-31)13-32-27(20)22(29)11-19/h3-5,9-11,13-15,26,34H,6-8H2,1-2H3,(H,32,33).

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[3,6-dihydro-2H-pyran-4-yl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 552.44 g/mol, XLogP of 6.97, 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-[[3,6-dihydro-2H-pyran-4-yl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134197087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).