3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide

C30H25FN4O2 — CID 154983688

IUPAC3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3ccc(-c4ccc(F)cc4)cc3)n(Cc3ccn(C(=O)C4CC4)c3)c2c1
InChIInChI=1S/C30H25FN4O2/c1-32-29(36)24-10-13-26-27(16-24)35(18-19-14-15-34(17-19)30(37)23-6-7-23)28(33-26)22-4-2-20(3-5-22)21-8-11-25(31)12-9-21/h2-5,8-17,23H,6-7,18H2,1H3,(H,32,36)
InChIKeyDRZATNPQSKHAHH-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.77
Rot. Bonds6

About 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide

3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide (PubChem CID 154983688) has the molecular formula C30H25FN4O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide
PubChem CID154983688
Molecular FormulaC30H25FN4O2
Molecular Weight492.55 g/mol
Exact Mass492.20
IUPAC Name3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3ccc(-c4ccc(F)cc4)cc3)n(Cc3ccn(C(=O)C4CC4)c3)c2c1
InChIInChI=1S/C30H25FN4O2/c1-32-29(36)24-10-13-26-27(16-24)35(18-19-14-15-34(17-19)30(37)23-6-7-23)28(33-26)22-4-2-20(3-5-22)21-8-11-25(31)12-9-21/h2-5,8-17,23H,6-7,18H2,1H3,(H,32,36)
InChIKeyDRZATNPQSKHAHH-UHFFFAOYSA-N
XLogP5.77
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(3-hydroxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
CID 154983683
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
N-methyl-3-[[(3R)-1-(3-methyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]-2-(4-phenylphenyl)benzimidazole-5-carboxamide
CID 66579632
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
3-benzyl-N-(1-morpholin-2-ylethyl)-2-phenylbenzimidazole-5-carboxamide
CID 175083159
3-benzyl-N-(2-morpholin-4-ylethyl)-2-phenylbenzimidazole-5-carboxamide
CID 141496217
2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide
CID 101126103
1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole
CID 77148169
N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride
CID 18680864
4-[1-(2-aminocyclohexyl)benzimidazol-2-yl]-N-methylbenzamide
CID 175453744
(3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid
CID 156771495
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide (CID 154983688) is 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide is CNC(=O)c1ccc2nc(-c3ccc(-c4ccc(F)cc4)cc3)n(Cc3ccn(C(=O)C4CC4)c3)c2c1.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide?
The InChIKey is DRZATNPQSKHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O2/c1-32-29(36)24-10-13-26-27(16-24)35(18-19-14-15-34(17-19)30(37)23-6-7-23)28(33-26)22-4-2-20(3-5-22)21-8-11-25(31)12-9-21/h2-5,8-17,23H,6-7,18H2,1H3,(H,32,36).
What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide?
3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)pyrrol-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 154983688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).