2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole

C23H21BrN4 — CID 67062553

IUPAC2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole
SMILESBrc1ccc(CN2CCCC2c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1
InChIInChI=1S/C23H21BrN4/c24-19-6-3-16(4-7-19)15-28-13-1-2-22(28)23-26-20-8-5-18(14-21(20)27-23)17-9-11-25-12-10-17/h3-12,14,22H,1-2,13,15H2,(H,26,27)
InChIKeyOCRNKDGWORRVSZ-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.72
Rot. Bonds4

About 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole

2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole (PubChem CID 67062553) has the molecular formula C23H21BrN4 and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole
PubChem CID67062553
Molecular FormulaC23H21BrN4
Molecular Weight433.35 g/mol
Exact Mass432.09
IUPAC Name2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole
SMILESBrc1ccc(CN2CCCC2c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1
InChIInChI=1S/C23H21BrN4/c24-19-6-3-16(4-7-19)15-28-13-1-2-22(28)23-26-20-8-5-18(14-21(20)27-23)17-9-11-25-12-10-17/h3-12,14,22H,1-2,13,15H2,(H,26,27)
InChIKeyOCRNKDGWORRVSZ-UHFFFAOYSA-N
XLogP5.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole (CID 67062553) is 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole is Brc1ccc(CN2CCCC2c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole?
The InChIKey is OCRNKDGWORRVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4/c24-19-6-3-16(4-7-19)15-28-13-1-2-22(28)23-26-20-8-5-18(14-21(20)27-23)17-9-11-25-12-10-17/h3-12,14,22H,1-2,13,15H2,(H,26,27).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole?
2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole has a molecular weight of 433.35 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole is sourced from PubChem (CID 67062553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).