6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

C26H24FN3O2 — CID 146525361

IUPAC6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4c(F)cccc4CN4CCCC4)cc3)cc2[nH]1
InChIInChI=1S/C26H24FN3O2/c1-16-28-23-14-20(13-21(26(31)32)25(23)29-16)17-7-9-18(10-8-17)24-19(5-4-6-22(24)27)15-30-11-2-3-12-30/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,28,29)(H,31,32)
InChIKeyFKXWVWCHXFCKBG-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.64
Rot. Bonds5

About 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 146525361) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID146525361
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4c(F)cccc4CN4CCCC4)cc3)cc2[nH]1
InChIInChI=1S/C26H24FN3O2/c1-16-28-23-14-20(13-21(26(31)32)25(23)29-16)17-7-9-18(10-8-17)24-19(5-4-6-22(24)27)15-30-11-2-3-12-30/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,28,29)(H,31,32)
InChIKeyFKXWVWCHXFCKBG-UHFFFAOYSA-N
XLogP5.64
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 146525361) is 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4c(F)cccc4CN4CCCC4)cc3)cc2[nH]1.
What is the InChIKey of 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is FKXWVWCHXFCKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-16-28-23-14-20(13-21(26(31)32)25(23)29-16)17-7-9-18(10-8-17)24-19(5-4-6-22(24)27)15-30-11-2-3-12-30/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 429.50 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 146525361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).