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

IUPAC2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(F)cc1CN1CCN(c2c(Cc3ccc(Cl)cc3)c(C)c(C#N)c3nc4ccccc4n23)CC1
InChIInChI=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
InChIKeyXYBVUUKYQXERCZ-UHFFFAOYSA-N
MW554.07 g/mol
LogP6.38
Rot. Bonds6

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 Name2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID23828644
Molecular FormulaC32H29ClFN5O
Molecular Weight554.07 g/mol
Exact Mass553.20
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(F)cc1CN1CCN(c2c(Cc3ccc(Cl)cc3)c(C)c(C#N)c3nc4ccccc4n23)CC1
InChIInChI=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
InChIKeyXYBVUUKYQXERCZ-UHFFFAOYSA-N
XLogP6.38
TPSA56.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).