2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid

C28H19ClFN7O3 — CID 118871441

IUPAC2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc([C@H](Cc3ccc(F)cc3)n3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2c1
InChIInChI=1S/C28H19ClFN7O3/c29-19-4-8-24(37-15-31-34-35-37)21(14-19)17-9-10-36(26(38)13-17)25(11-16-1-5-20(30)6-2-16)27-32-22-7-3-18(28(39)40)12-23(22)33-27/h1-10,12-15,25H,11H2,(H,32,33)(H,39,40)/t25-/m0/s1
InChIKeyIIUPZRYBYMOPHC-VWLOTQADSA-N
MW555.96 g/mol
LogP4.69
Rot. Bonds7

About 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid

2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 118871441) has the molecular formula C28H19ClFN7O3 and a molecular weight of 555.96 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID118871441
Molecular FormulaC28H19ClFN7O3
Molecular Weight555.96 g/mol
Exact Mass555.12
IUPAC Name2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc([C@H](Cc3ccc(F)cc3)n3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2c1
InChIInChI=1S/C28H19ClFN7O3/c29-19-4-8-24(37-15-31-34-35-37)21(14-19)17-9-10-36(26(38)13-17)25(11-16-1-5-20(30)6-2-16)27-32-22-7-3-18(28(39)40)12-23(22)33-27/h1-10,12-15,25H,11H2,(H,32,33)(H,39,40)/t25-/m0/s1
InChIKeyIIUPZRYBYMOPHC-VWLOTQADSA-N
XLogP4.69
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid (CID 118871441) is 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc([C@H](Cc3ccc(F)cc3)n3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2c1.
What is the InChIKey of 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is IIUPZRYBYMOPHC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H19ClFN7O3/c29-19-4-8-24(37-15-31-34-35-37)21(14-19)17-9-10-36(26(38)13-17)25(11-16-1-5-20(30)6-2-16)27-32-22-7-3-18(28(39)40)12-23(22)33-27/h1-10,12-15,25H,11H2,(H,32,33)(H,39,40)/t25-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid?
2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 555.96 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118871441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).