1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

C20H10F5N5O3 — CID 66756590

IUPAC1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C20H10F5N5O3/c21-10-2-1-3-11(22)16(10)17(31)29-14-7-27-15(8-26-14)30-13-5-4-9(18(32)33)6-12(13)28-19(30)20(23,24)25/h1-8H,(H,32,33)(H,26,29,31)
InChIKeyOLRVLZYDMJCEQZ-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.06
Rot. Bonds4

About 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (PubChem CID 66756590) has the molecular formula C20H10F5N5O3 and a molecular weight of 463.32 g/mol. Its IUPAC name is 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
PubChem CID66756590
Molecular FormulaC20H10F5N5O3
Molecular Weight463.32 g/mol
Exact Mass463.07
IUPAC Name1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C20H10F5N5O3/c21-10-2-1-3-11(22)16(10)17(31)29-14-7-27-15(8-26-14)30-13-5-4-9(18(32)33)6-12(13)28-19(30)20(23,24)25/h1-8H,(H,32,33)(H,26,29,31)
InChIKeyOLRVLZYDMJCEQZ-UHFFFAOYSA-N
XLogP4.06
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
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US10087188, Example 1
CID 121454909
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Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
4-[Ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627023
3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762169
4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (CID 66756590) is 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2c(F)cccc2F)cn1.
What is the InChIKey of 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The InChIKey is OLRVLZYDMJCEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F5N5O3/c21-10-2-1-3-11(22)16(10)17(31)29-14-7-27-15(8-26-14)30-13-5-4-9(18(32)33)6-12(13)28-19(30)20(23,24)25/h1-8H,(H,32,33)(H,26,29,31).
What are the key properties of 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid has a molecular weight of 463.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 66756590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).