6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

C26H24FN3O2 — CID 135313994

IUPAC6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CC[C@@H](F)C4)cc3)cc2[nH]1
InChIInChI=1S/C26H24FN3O2/c1-16-28-24-13-20(12-23(26(31)32)25(24)29-16)17-6-8-18(9-7-17)22-5-3-2-4-19(22)14-30-11-10-21(27)15-30/h2-9,12-13,21H,10-11,14-15H2,1H3,(H,28,29)(H,31,32)/t21-/m1/s1
InChIKeyHJAPZYFTUXRMRG-OAQYLSRUSA-N
MW429.50 g/mol
LogP5.45
Rot. Bonds5

About 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 135313994) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID135313994
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CC[C@@H](F)C4)cc3)cc2[nH]1
InChIInChI=1S/C26H24FN3O2/c1-16-28-24-13-20(12-23(26(31)32)25(24)29-16)17-6-8-18(9-7-17)22-5-3-2-4-19(22)14-30-11-10-21(27)15-30/h2-9,12-13,21H,10-11,14-15H2,1H3,(H,28,29)(H,31,32)/t21-/m1/s1
InChIKeyHJAPZYFTUXRMRG-OAQYLSRUSA-N
XLogP5.45
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 ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 135313994) is 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CC[C@@H](F)C4)cc3)cc2[nH]1.
What is the InChIKey of 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is HJAPZYFTUXRMRG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-16-28-24-13-20(12-23(26(31)32)25(24)29-16)17-6-8-18(9-7-17)22-5-3-2-4-19(22)14-30-11-10-21(27)15-30/h2-9,12-13,21H,10-11,14-15H2,1H3,(H,28,29)(H,31,32)/t21-/m1/s1.
What are the key properties of 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 429.50 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135313994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).