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

C30H23F3N4O4S — CID 53340973

IUPAC[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate
SMILESCCn1cc(-c2ccncc2)c(-c2cc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)ccc2F)n1
InChIInChI=1S/C30H23F3N4O4S/c1-2-36-18-25(20-12-14-34-15-13-20)29(35-36)24-17-23(9-11-26(24)32)37(19-41-30(38)21-6-4-3-5-7-21)42(39,40)28-16-22(31)8-10-27(28)33/h3-18H,2,19H2,1H3
InChIKeyOCGBUVOZPMPSKN-UHFFFAOYSA-N
MW592.60 g/mol
LogP6.06
Rot. Bonds9

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

[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate (PubChem CID 53340973) has the molecular formula C30H23F3N4O4S and a molecular weight of 592.60 g/mol. Its IUPAC name is [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate.

Molecular Properties

Compound Name[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate
PubChem CID53340973
Molecular FormulaC30H23F3N4O4S
Molecular Weight592.60 g/mol
Exact Mass592.14
IUPAC Name[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate
SMILESCCn1cc(-c2ccncc2)c(-c2cc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)ccc2F)n1
InChIInChI=1S/C30H23F3N4O4S/c1-2-36-18-25(20-12-14-34-15-13-20)29(35-36)24-17-23(9-11-26(24)32)37(19-41-30(38)21-6-4-3-5-7-21)42(39,40)28-16-22(31)8-10-27(28)33/h3-18H,2,19H2,1H3
InChIKeyOCGBUVOZPMPSKN-UHFFFAOYSA-N
XLogP6.06
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 56.06
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-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoate
CID 44607509
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
[2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridin-5-yl]methyl 3-(aminosulfonyl)-4-chlorobenzoate
CID 10187046
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 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate
CID 44218968
Methyl 3-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-5-yl]benzoate
CID 53241232

Frequently Asked Questions

What is the IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate?
The IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate (CID 53340973) is [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate.
What is the SMILES notation for [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate?
The canonical SMILES for [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate is CCn1cc(-c2ccncc2)c(-c2cc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)ccc2F)n1.
What is the InChIKey of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate?
The InChIKey is OCGBUVOZPMPSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O4S/c1-2-36-18-25(20-12-14-34-15-13-20)29(35-36)24-17-23(9-11-26(24)32)37(19-41-30(38)21-6-4-3-5-7-21)42(39,40)28-16-22(31)8-10-27(28)33/h3-18H,2,19H2,1H3.
What are the key properties of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate?
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate has a molecular weight of 592.60 g/mol, XLogP of 6.06, 9 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-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate is sourced from PubChem (CID 53340973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).