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

C31H26F2N4O4S — CID 141314345

IUPAC2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2C)n1
InChIInChI=1S/C31H26F2N4O4S/c1-3-36-19-26(21-13-15-34-16-14-21)30(35-36)24-9-6-10-28(20(24)2)37(18-22-7-4-5-8-25(22)31(38)39)42(40,41)29-17-23(32)11-12-27(29)33/h4-17,19H,3,18H2,1-2H3,(H,38,39)
InChIKeyRRQNDDUOJOVSTK-UHFFFAOYSA-N
MW588.64 g/mol
LogP6.31
Rot. Bonds9

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

2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid (PubChem CID 141314345) has the molecular formula C31H26F2N4O4S and a molecular weight of 588.64 g/mol. Its IUPAC name is 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid
PubChem CID141314345
Molecular FormulaC31H26F2N4O4S
Molecular Weight588.64 g/mol
Exact Mass588.16
IUPAC Name2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2C)n1
InChIInChI=1S/C31H26F2N4O4S/c1-3-36-19-26(21-13-15-34-16-14-21)30(35-36)24-9-6-10-28(20(24)2)37(18-22-7-4-5-8-25(22)31(38)39)42(40,41)29-17-23(32)11-12-27(29)33/h4-17,19H,3,18H2,1-2H3,(H,38,39)
InChIKeyRRQNDDUOJOVSTK-UHFFFAOYSA-N
XLogP6.31
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 56.31
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-methylanilino]methyl]benzoic acid?
The IUPAC name of 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid (CID 141314345) is 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]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-methylanilino]methyl]benzoic acid?
The canonical SMILES for 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid is CCn1cc(-c2ccncc2)c(-c2cccc(N(Cc3ccccc3C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2C)n1.
What is the InChIKey of 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid?
The InChIKey is RRQNDDUOJOVSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O4S/c1-3-36-19-26(21-13-15-34-16-14-21)30(35-36)24-9-6-10-28(20(24)2)37(18-22-7-4-5-8-25(22)31(38)39)42(40,41)29-17-23(32)11-12-27(29)33/h4-17,19H,3,18H2,1-2H3,(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-methylanilino]methyl]benzoic acid?
2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid has a molecular weight of 588.64 g/mol, XLogP of 6.31, 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-methylanilino]methyl]benzoic acid is sourced from PubChem (CID 141314345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).