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

C30H23F3N4O4S — CID 141314338

IUPAC2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methyl]benzoic acid
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C30H23F3N4O4S/c1-2-36-18-24(19-12-14-34-15-13-19)29(35-36)23-8-5-9-26(28(23)33)37(17-20-6-3-4-7-22(20)30(38)39)42(40,41)27-16-21(31)10-11-25(27)32/h3-16,18H,2,17H2,1H3,(H,38,39)
InChIKeyNGIJSCAKZHBPLW-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)-2-fluoroanilino]methyl]benzoic acid

2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methyl]benzoic acid (PubChem CID 141314338) 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)-2-fluoroanilino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methyl]benzoic acid
PubChem CID141314338
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)-2-fluoroanilino]methyl]benzoic acid
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C30H23F3N4O4S/c1-2-36-18-24(19-12-14-34-15-13-19)29(35-36)23-8-5-9-26(28(23)33)37(17-20-6-3-4-7-22(20)30(38)39)42(40,41)27-16-21(31)10-11-25(27)32/h3-16,18H,2,17H2,1H3,(H,38,39)
InChIKeyNGIJSCAKZHBPLW-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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Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methyl]benzoic acid?
The IUPAC name of 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methyl]benzoic acid (CID 141314338) is 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-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)-2-fluoroanilino]methyl]benzoic acid?
The canonical SMILES for 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methyl]benzoic acid is CCn1cc(-c2ccncc2)c(-c2cccc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methyl]benzoic acid?
The InChIKey is NGIJSCAKZHBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O4S/c1-2-36-18-24(19-12-14-34-15-13-19)29(35-36)23-8-5-9-26(28(23)33)37(17-20-6-3-4-7-22(20)30(38)39)42(40,41)27-16-21(31)10-11-25(27)32/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)-2-fluoroanilino]methyl]benzoic acid?
2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-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)-2-fluoroanilino]methyl]benzoic acid is sourced from PubChem (CID 141314338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).