4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid

C22H19F3N2O4 — CID 138532323

IUPAC4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C22H19F3N2O4/c1-30-7-3-4-14-11-26-19(13-9-17(24)21(31-2)18(25)10-13)20(27-14)12-5-6-15(22(28)29)16(23)8-12/h5-6,8-11H,3-4,7H2,1-2H3,(H,28,29)
InChIKeyAUIVWQJTMQIVBD-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.51
Rot. Bonds8

About 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid

4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid (PubChem CID 138532323) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid
PubChem CID138532323
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C22H19F3N2O4/c1-30-7-3-4-14-11-26-19(13-9-17(24)21(31-2)18(25)10-13)20(27-14)12-5-6-15(22(28)29)16(23)8-12/h5-6,8-11H,3-4,7H2,1-2H3,(H,28,29)
InChIKeyAUIVWQJTMQIVBD-UHFFFAOYSA-N
XLogP4.51
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532417
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532305
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975113
(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
CID 168974798
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
CID 138654234
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]phenoxy]acetic acid
CID 138532303
5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
CID 117393487
2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate
CID 160937048
4-[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
CID 138532493

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid (CID 138532323) is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid is COCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid?
The InChIKey is AUIVWQJTMQIVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-30-7-3-4-14-11-26-19(13-9-17(24)21(31-2)18(25)10-13)20(27-14)12-5-6-15(22(28)29)16(23)8-12/h5-6,8-11H,3-4,7H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid?
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid has a molecular weight of 432.40 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138532323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).