[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate

C29H20F4N4O4S — CID 53341342

IUPAC[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate
SMILESCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C29H20F4N4O4S/c1-36-16-21(18-11-13-34-14-12-18)28(35-36)26-23(32)9-10-24(27(26)33)37(17-41-29(38)19-5-3-2-4-6-19)42(39,40)25-15-20(30)7-8-22(25)31/h2-16H,17H2,1H3
InChIKeyKRHVVZHBJKXLCZ-UHFFFAOYSA-N
MW596.56 g/mol
LogP5.72
Rot. Bonds8

About [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate

[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate (PubChem CID 53341342) has the molecular formula C29H20F4N4O4S and a molecular weight of 596.56 g/mol. Its IUPAC name is [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate.

Molecular Properties

Compound Name[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate
PubChem CID53341342
Molecular FormulaC29H20F4N4O4S
Molecular Weight596.56 g/mol
Exact Mass596.11
IUPAC Name[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate
SMILESCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C29H20F4N4O4S/c1-36-16-21(18-11-13-34-14-12-18)28(35-36)26-23(32)9-10-24(27(26)33)37(17-41-29(38)19-5-3-2-4-6-19)42(39,40)25-15-20(30)7-8-22(25)31/h2-16H,17H2,1H3
InChIKeyKRHVVZHBJKXLCZ-UHFFFAOYSA-N
XLogP5.72
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate
CID 25172274
Methyl 3-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76325547
Methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate
CID 122196576
US10308605, Example 157
CID 146047777
Methyl 2-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate
CID 53165242
Methyl 2-{[2-(pyridin-3-YL)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]sulfonyl}benzoate
CID 53165252
[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-7-yl]methyl 4-sulfamoylbenzoate
CID 10117919
methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(cyclopropylmethyl)sulfamoyl]benzoate
CID 44217238
Methyl 3-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-5-yl]benzoate
CID 53241232
[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate
CID 53340930
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate
CID 53340973
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate
CID 53341023

Frequently Asked Questions

What is the IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate?
The IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate (CID 53341342) is [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate.
What is the SMILES notation for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate?
The canonical SMILES for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate is Cn1cc(-c2ccncc2)c(-c2c(F)ccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate?
The InChIKey is KRHVVZHBJKXLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N4O4S/c1-36-16-21(18-11-13-34-14-12-18)28(35-36)26-23(32)9-10-24(27(26)33)37(17-41-29(38)19-5-3-2-4-6-19)42(39,40)25-15-20(30)7-8-22(25)31/h2-16H,17H2,1H3.
What are the key properties of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate?
[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate has a molecular weight of 596.56 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate is sourced from PubChem (CID 53341342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).