4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

C29H26ClN4O4+ — CID 118548601

IUPAC4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESCO[n+]1cc(-c2cc(Cl)ccc2-c2cnccn2)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H25ClN4O4/c1-38-34-17-20(24-15-21(30)7-10-23(24)26-16-31-12-13-32-26)6-11-27(34)25(14-18-2-3-18)28(35)33-22-8-4-19(5-9-22)29(36)37/h4-13,15-18,25H,2-3,14H2,1H3,(H-,33,35,36,37)/p+1
InChIKeyDRNXLHQMGUULGL-UHFFFAOYSA-O
MW530.00 g/mol
LogP5.03
Rot. Bonds9

About 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 118548601) has the molecular formula C29H26ClN4O4+ and a molecular weight of 530.00 g/mol. Its IUPAC name is 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
PubChem CID118548601
Molecular FormulaC29H26ClN4O4+
Molecular Weight530.00 g/mol
Exact Mass529.16
IUPAC Name4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESCO[n+]1cc(-c2cc(Cl)ccc2-c2cnccn2)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H25ClN4O4/c1-38-34-17-20(24-15-21(30)7-10-23(24)26-16-31-12-13-32-26)6-11-27(34)25(14-18-2-3-18)28(35)33-22-8-4-19(5-9-22)29(36)37/h4-13,15-18,25H,2-3,14H2,1H3,(H-,33,35,36,37)/p+1
InChIKeyDRNXLHQMGUULGL-UHFFFAOYSA-O
XLogP5.03
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970061
4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
CID 144970043
ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate
CID 130202659
4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970071
4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970070
methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
CID 118859604
4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
CID 118548595
4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane
CID 144970083
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 134261979
4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 134261902
4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid
CID 140845329
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 134261968

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 118548601) is 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is CO[n+]1cc(-c2cc(Cl)ccc2-c2cnccn2)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is DRNXLHQMGUULGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25ClN4O4/c1-38-34-17-20(24-15-21(30)7-10-23(24)26-16-31-12-13-32-26)6-11-27(34)25(14-18-2-3-18)28(35)33-22-8-4-19(5-9-22)29(36)37/h4-13,15-18,25H,2-3,14H2,1H3,(H-,33,35,36,37)/p+1.
What are the key properties of 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 530.00 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118548601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).