4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid

C21H15FN4O3 — CID 141342688

IUPAC4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)nc4)[nH]c3c2)cc1
InChIInChI=1S/C21H15FN4O3/c22-18-8-6-15(11-23-18)19-25-16-7-5-14(9-17(16)26-19)20(27)24-10-12-1-3-13(4-2-12)21(28)29/h1-9,11H,10H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyAPPOEUOJSRGTBD-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.39
Rot. Bonds5

About 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid

4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 141342688) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
PubChem CID141342688
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC Name4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)nc4)[nH]c3c2)cc1
InChIInChI=1S/C21H15FN4O3/c22-18-8-6-15(11-23-18)19-25-16-7-5-14(9-17(16)26-19)20(27)24-10-12-1-3-13(4-2-12)21(28)29/h1-9,11H,10H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyAPPOEUOJSRGTBD-UHFFFAOYSA-N
XLogP3.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
CID 154862991
N-benzyl-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 71717004
2-phenyl-N-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110766091
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
1-[6-(benzylcarbamoyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 58156060
4-(6-chloro-1H-benzimidazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]benzamide
CID 44534673
N-[(3,4-dichlorophenyl)methyl]-4-(5,6-difluoro-1H-benzimidazol-2-yl)benzamide
CID 44534692
2-ethyl-N-[(4-methylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110765518
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 71690232
4-(benzamidomethyl)benzoic acid
CID 10879683
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid (CID 141342688) is 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)nc4)[nH]c3c2)cc1.
What is the InChIKey of 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is APPOEUOJSRGTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3/c22-18-8-6-15(11-23-18)19-25-16-7-5-14(9-17(16)26-19)20(27)24-10-12-1-3-13(4-2-12)21(28)29/h1-9,11H,10H2,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid?
4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 390.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 141342688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).