N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide

C29H22F2N6O2 — CID 10301778

About N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide

N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide (PubChem CID 10301778) has the molecular formula C29H22F2N6O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide
• PubChem CID: 10301778
• Molecular Formula: C29H22F2N6O2
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide
• SMILES: COc1cc(C(=O)N(Cc2ccc(F)cc2F)Cc2nncn2Cc2ccc(C#N)cc2)nc2ccccc12
• InChI: InChI=1S/C29H22F2N6O2/c1-39-27-13-26(34-25-5-3-2-4-23(25)27)29(38)36(16-21-10-11-22(30)12-24(21)31)17-28-35-33-18-37(28)15-20-8-6-19(14-32)7-9-20/h2-13,18H,15-17H2,1H3
• InChIKey: ZITNQLVBQJXADW-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 96.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide?

The IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide (CID 10301778) is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide.

What is the SMILES notation for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide?

The canonical SMILES for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide is COc1cc(C(=O)N(Cc2ccc(F)cc2F)Cc2nncn2Cc2ccc(C#N)cc2)nc2ccccc12.

What is the InChIKey of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide?

The InChIKey is ZITNQLVBQJXADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O2/c1-39-27-13-26(34-25-5-3-2-4-23(25)27)29(38)36(16-21-10-11-22(30)12-24(21)31)17-28-35-33-18-37(28)15-20-8-6-19(14-32)7-9-20/h2-13,18H,15-17H2,1H3.

What are the key properties of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide?

N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide has a molecular weight of 524.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 10301778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).