2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C32H29ClFN5O — CID 23828644

About 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 23828644) has the molecular formula C32H29ClFN5O and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 23828644
• Molecular Formula: C32H29ClFN5O
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.20
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: COc1ccc(F)cc1CN1CCN(c2c(Cc3ccc(Cl)cc3)c(C)c(C#N)c3nc4ccccc4n23)CC1
• InChI: InChI=1S/C32H29ClFN5O/c1-21-26(17-22-7-9-24(33)10-8-22)32(39-29-6-4-3-5-28(29)36-31(39)27(21)19-35)38-15-13-37(14-16-38)20-23-18-25(34)11-12-30(23)40-2/h3-12,18H,13-17,20H2,1-2H3
• InChIKey: XYBVUUKYQXERCZ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 56.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 23828644) is 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is COc1ccc(F)cc1CN1CCN(c2c(Cc3ccc(Cl)cc3)c(C)c(C#N)c3nc4ccccc4n23)CC1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is XYBVUUKYQXERCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN5O/c1-21-26(17-22-7-9-24(33)10-8-22)32(39-29-6-4-3-5-28(29)36-31(39)27(21)19-35)38-15-13-37(14-16-38)20-23-18-25(34)11-12-30(23)40-2/h3-12,18H,13-17,20H2,1-2H3.

What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 554.07 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 23828644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).