2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

C16H12FN5O2 — CID 155083742

IUPAC2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(F)cc3[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H12FN5O2/c1-22-13-5-2-8(14(23)24)6-12(13)20-16(22)21-15-18-10-4-3-9(17)7-11(10)19-15/h2-7H,1H3,(H,23,24)(H2,18,19,20,21)
InChIKeyMJNNVCNNQVGPQR-UHFFFAOYSA-N
MW325.30 g/mol
LogP3.03
Rot. Bonds3

About 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 155083742) has the molecular formula C16H12FN5O2 and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID155083742
Molecular FormulaC16H12FN5O2
Molecular Weight325.30 g/mol
Exact Mass325.10
IUPAC Name2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(F)cc3[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H12FN5O2/c1-22-13-5-2-8(14(23)24)6-12(13)20-16(22)21-15-18-10-4-3-9(17)7-11(10)19-15/h2-7H,1H3,(H,23,24)(H2,18,19,20,21)
InChIKeyMJNNVCNNQVGPQR-UHFFFAOYSA-N
XLogP3.03
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (CID 155083742) is 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is Cn1c(Nc2nc3ccc(F)cc3[nH]2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is MJNNVCNNQVGPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O2/c1-22-13-5-2-8(14(23)24)6-12(13)20-16(22)21-15-18-10-4-3-9(17)7-11(10)19-15/h2-7H,1H3,(H,23,24)(H2,18,19,20,21).
What are the key properties of 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 325.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).