2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid

C25H20ClN7O2 — CID 118696762

IUPAC2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[nH]c2c1
InChIInChI=1S/C25H20ClN7O2/c26-17-5-8-23(33-13-28-31-32-33)18(11-17)16-4-6-20(27-12-16)19(9-14-1-2-14)24-29-21-7-3-15(25(34)35)10-22(21)30-24/h3-8,10-14,19H,1-2,9H2,(H,29,30)(H,34,35)
InChIKeyNNJHLHKHIDVNRB-UHFFFAOYSA-N
MW485.94 g/mol
LogP4.88
Rot. Bonds7

About 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid

2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 118696762) has the molecular formula C25H20ClN7O2 and a molecular weight of 485.94 g/mol. Its IUPAC name is 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID118696762
Molecular FormulaC25H20ClN7O2
Molecular Weight485.94 g/mol
Exact Mass485.14
IUPAC Name2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[nH]c2c1
InChIInChI=1S/C25H20ClN7O2/c26-17-5-8-23(33-13-28-31-32-33)18(11-17)16-4-6-20(27-12-16)19(9-14-1-2-14)24-29-21-7-3-15(25(34)35)10-22(21)30-24/h3-8,10-14,19H,1-2,9H2,(H,29,30)(H,34,35)
InChIKeyNNJHLHKHIDVNRB-UHFFFAOYSA-N
XLogP4.88
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone
CID 130260789
1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 145010634
4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid
CID 167422767
2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid
CID 161081509
4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid
CID 118695917
2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole
CID 118694131
methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate
CID 86301225
4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid
CID 170421159
4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
CID 118859615
tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
CID 118695929
[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone
CID 130355054
methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
CID 130260788

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid (CID 118696762) is 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[nH]c2c1.
What is the InChIKey of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is NNJHLHKHIDVNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O2/c26-17-5-8-23(33-13-28-31-32-33)18(11-17)16-4-6-20(27-12-16)19(9-14-1-2-14)24-29-21-7-3-15(25(34)35)10-22(21)30-24/h3-8,10-14,19H,1-2,9H2,(H,29,30)(H,34,35).
What are the key properties of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid?
2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 485.94 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118696762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).