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

C30H21F5N4O4S — CID 67361064

IUPAC[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate
SMILESO=C(OCN(c1ccc(F)c(-c2nn(CCF)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F)c1ccccc1
InChIInChI=1S/C30H21F5N4O4S/c31-12-15-38-17-22(19-10-13-36-14-11-19)29(37-38)27-24(34)8-9-25(28(27)35)39(18-43-30(40)20-4-2-1-3-5-20)44(41,42)26-16-21(32)6-7-23(26)33/h1-11,13-14,16-17H,12,15,18H2
InChIKeyVGOCLOULRBLHSU-UHFFFAOYSA-N
MW628.58 g/mol
LogP6.15
Rot. Bonds10

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

[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate (PubChem CID 67361064) has the molecular formula C30H21F5N4O4S and a molecular weight of 628.58 g/mol. Its IUPAC name is [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate.

Molecular Properties

Compound Name[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate
PubChem CID67361064
Molecular FormulaC30H21F5N4O4S
Molecular Weight628.58 g/mol
Exact Mass628.12
IUPAC Name[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate
SMILESO=C(OCN(c1ccc(F)c(-c2nn(CCF)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F)c1ccccc1
InChIInChI=1S/C30H21F5N4O4S/c31-12-15-38-17-22(19-10-13-36-14-11-19)29(37-38)27-24(34)8-9-25(28(27)35)39(18-43-30(40)20-4-2-1-3-5-20)44(41,42)26-16-21(32)6-7-23(26)33/h1-11,13-14,16-17H,12,15,18H2
InChIKeyVGOCLOULRBLHSU-UHFFFAOYSA-N
XLogP6.15
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 56.15
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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Frequently Asked Questions

What is the IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate?
The IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate (CID 67361064) is [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-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-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate?
The canonical SMILES for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate is O=C(OCN(c1ccc(F)c(-c2nn(CCF)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F)c1ccccc1.
What is the InChIKey of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate?
The InChIKey is VGOCLOULRBLHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F5N4O4S/c31-12-15-38-17-22(19-10-13-36-14-11-19)29(37-38)27-24(34)8-9-25(28(27)35)39(18-43-30(40)20-4-2-1-3-5-20)44(41,42)26-16-21(32)6-7-23(26)33/h1-11,13-14,16-17H,12,15,18H2.
What are the key properties of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate?
[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate has a molecular weight of 628.58 g/mol, XLogP of 6.15, 10 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-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate is sourced from PubChem (CID 67361064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).