3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid

C35H26ClFN5O3+ — CID 145010646

IUPAC3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid
SMILESCO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C1(c2cc(F)cc(-c3cccc(C(=O)O)c3)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C35H25ClFN5O3/c1-45-42-20-25(30-18-28(36)11-12-32(30)41-21-38-39-40-41)10-13-33(42)35(19-31(35)22-6-3-2-4-7-22)27-15-26(16-29(37)17-27)23-8-5-9-24(14-23)34(43)44/h2-18,20-21,31H,19H2,1H3/p+1/t31-,35?/m0/s1
InChIKeyZOINPYGGZKHUOE-MWGAKABSSA-O
MW619.08 g/mol
LogP6.31
Rot. Bonds8

About 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid

3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid (PubChem CID 145010646) has the molecular formula C35H26ClFN5O3+ and a molecular weight of 619.08 g/mol. Its IUPAC name is 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid
PubChem CID145010646
Molecular FormulaC35H26ClFN5O3+
Molecular Weight619.08 g/mol
Exact Mass618.17
IUPAC Name3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid
SMILESCO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C1(c2cc(F)cc(-c3cccc(C(=O)O)c3)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C35H25ClFN5O3/c1-45-42-20-25(30-18-28(36)11-12-32(30)41-21-38-39-40-41)10-13-33(42)35(19-31(35)22-6-3-2-4-7-22)27-15-26(16-29(37)17-27)23-8-5-9-24(14-23)34(43)44/h2-18,20-21,31H,19H2,1H3/p+1/t31-,35?/m0/s1
InChIKeyZOINPYGGZKHUOE-MWGAKABSSA-O
XLogP6.31
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid?
The IUPAC name of 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid (CID 145010646) is 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid?
The canonical SMILES for 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid is CO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C1(c2cc(F)cc(-c3cccc(C(=O)O)c3)c2)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid?
The InChIKey is ZOINPYGGZKHUOE-MWGAKABSSA-O. The full InChI is InChI=1S/C35H25ClFN5O3/c1-45-42-20-25(30-18-28(36)11-12-32(30)41-21-38-39-40-41)10-13-33(42)35(19-31(35)22-6-3-2-4-7-22)27-15-26(16-29(37)17-27)23-8-5-9-24(14-23)34(43)44/h2-18,20-21,31H,19H2,1H3/p+1/t31-,35?/m0/s1.
What are the key properties of 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid?
3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid has a molecular weight of 619.08 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid is sourced from PubChem (CID 145010646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).