2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid

C30H23F3N4O4S — CID 141314346

IUPAC2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3ccccc3F)c2F)n1
InChIInChI=1S/C30H23F3N4O4S/c1-2-36-18-22(19-13-15-34-16-14-19)29(35-36)27-24(32)11-12-25(28(27)33)37(17-20-7-3-4-8-21(20)30(38)39)42(40,41)26-10-6-5-9-23(26)31/h3-16,18H,2,17H2,1H3,(H,38,39)
InChIKeyKMRBFEFXSAWHSV-UHFFFAOYSA-N
MW592.60 g/mol
LogP6.14
Rot. Bonds9

About 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid

2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid (PubChem CID 141314346) has the molecular formula C30H23F3N4O4S and a molecular weight of 592.60 g/mol. Its IUPAC name is 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid
PubChem CID141314346
Molecular FormulaC30H23F3N4O4S
Molecular Weight592.60 g/mol
Exact Mass592.14
IUPAC Name2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3ccccc3F)c2F)n1
InChIInChI=1S/C30H23F3N4O4S/c1-2-36-18-22(19-13-15-34-16-14-19)29(35-36)27-24(32)11-12-25(28(27)33)37(17-20-7-3-4-8-21(20)30(38)39)42(40,41)26-10-6-5-9-23(26)31/h3-16,18H,2,17H2,1H3,(H,38,39)
InChIKeyKMRBFEFXSAWHSV-UHFFFAOYSA-N
XLogP6.14
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]acetamide
CID 53341262
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate
CID 53341431
methyl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate
CID 67377814
(2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid
CID 71071930
(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid
CID 71269963
[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate
CID 67361326
(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylphenyl]carbamic acid
CID 71071039
propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate
CID 53341602
(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid
CID 71269986
methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate
CID 53341073
N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 44622209
4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine
CID 71071040

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid?
The IUPAC name of 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid (CID 141314346) is 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid?
The canonical SMILES for 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid is CCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3ccccc3F)c2F)n1.
What is the InChIKey of 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid?
The InChIKey is KMRBFEFXSAWHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O4S/c1-2-36-18-22(19-13-15-34-16-14-19)29(35-36)27-24(32)11-12-25(28(27)33)37(17-20-7-3-4-8-21(20)30(38)39)42(40,41)26-10-6-5-9-23(26)31/h3-16,18H,2,17H2,1H3,(H,38,39).
What are the key properties of 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid?
2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid has a molecular weight of 592.60 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid is sourced from PubChem (CID 141314346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).