2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid

C30H23F3N4O4S — CID 141314337

IUPAC2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid
SMILESCCn1cc(-c2ccncc2)c(-c2cc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3cc(F)ccc3F)ccc2F)n1
InChIInChI=1S/C30H23F3N4O4S/c1-2-36-18-25(19-11-13-34-14-12-19)29(35-36)24-16-22(8-10-26(24)32)37(17-20-5-3-4-6-23(20)30(38)39)42(40,41)28-15-21(31)7-9-27(28)33/h3-16,18H,2,17H2,1H3,(H,38,39)
InChIKeyGGVZNIDNPFJDJC-UHFFFAOYSA-N
MW592.60 g/mol
LogP6.14
Rot. Bonds9

About 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid

2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid (PubChem CID 141314337) has the molecular formula C30H23F3N4O4S and a molecular weight of 592.60 g/mol. Its IUPAC name is 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid
PubChem CID141314337
Molecular FormulaC30H23F3N4O4S
Molecular Weight592.60 g/mol
Exact Mass592.14
IUPAC Name2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid
SMILESCCn1cc(-c2ccncc2)c(-c2cc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3cc(F)ccc3F)ccc2F)n1
InChIInChI=1S/C30H23F3N4O4S/c1-2-36-18-25(19-11-13-34-14-12-19)29(35-36)24-16-22(8-10-26(24)32)37(17-20-5-3-4-6-23(20)30(38)39)42(40,41)28-15-21(31)7-9-27(28)33/h3-16,18H,2,17H2,1H3,(H,38,39)
InChIKeyGGVZNIDNPFJDJC-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

Analyze 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid?
The IUPAC name of 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid (CID 141314337) is 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid.
What is the SMILES notation for 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid?
The canonical SMILES for 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid is CCn1cc(-c2ccncc2)c(-c2cc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3cc(F)ccc3F)ccc2F)n1.
What is the InChIKey of 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid?
The InChIKey is GGVZNIDNPFJDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O4S/c1-2-36-18-25(19-11-13-34-14-12-19)29(35-36)24-16-22(8-10-26(24)32)37(17-20-5-3-4-6-23(20)30(38)39)42(40,41)28-15-21(31)7-9-27(28)33/h3-16,18H,2,17H2,1H3,(H,38,39).
What are the key properties of 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid?
2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]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-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid is sourced from PubChem (CID 141314337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).