6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C30H24Cl2F2N8 — CID 155314482

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314482) has the molecular formula C30H24Cl2F2N8 and a molecular weight of 605.48 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314482
• Molecular Formula: C30H24Cl2F2N8
• Molecular Weight: 605.48 g/mol
• Exact Mass: 604.15
• IUPAC Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(NC(c3ccc(F)cc3)c3cn(C4CCNCC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C30H24Cl2F2N8/c31-19-11-23-28(38-21-5-6-25(34)24(32)13-21)18(14-35)15-37-30(23)26(12-19)39-29(17-1-3-20(33)4-2-17)27-16-42(41-40-27)22-7-9-36-10-8-22/h1-6,11-13,15-16,22,29,36,39H,7-10H2,(H,37,38)
• InChIKey: ZHKALPJOHMPUCV-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.48
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 155314482) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(NC(c3ccc(F)cc3)c3cn(C4CCNCC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1.

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

The InChIKey is ZHKALPJOHMPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F2N8/c31-19-11-23-28(38-21-5-6-25(34)24(32)13-21)18(14-35)15-37-30(23)26(12-19)39-29(17-1-3-20(33)4-2-17)27-16-42(41-40-27)22-7-9-36-10-8-22/h1-6,11-13,15-16,22,29,36,39H,7-10H2,(H,37,38).

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

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 605.48 g/mol, XLogP of 7.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).