methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate

C23H16F4N4O4S — CID 67377569

IUPACmethyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
SMILESCOC(=O)N(c1ccc(F)c(-c2nn(C)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C23H16F4N4O4S/c1-30-12-15(13-7-9-28-10-8-13)22(29-30)20-17(26)5-6-18(21(20)27)31(23(32)35-2)36(33,34)19-11-14(24)3-4-16(19)25/h3-12H,1-2H3
InChIKeyOKZWZEXEPJJGQA-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.67
Rot. Bonds5

About methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate

methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate (PubChem CID 67377569) has the molecular formula C23H16F4N4O4S and a molecular weight of 520.46 g/mol. Its IUPAC name is methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
PubChem CID67377569
Molecular FormulaC23H16F4N4O4S
Molecular Weight520.46 g/mol
Exact Mass520.08
IUPAC Namemethyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
SMILESCOC(=O)N(c1ccc(F)c(-c2nn(C)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C23H16F4N4O4S/c1-30-12-15(13-7-9-28-10-8-13)22(29-30)20-17(26)5-6-18(21(20)27)31(23(32)35-2)36(33,34)19-11-14(24)3-4-16(19)25/h3-12H,1-2H3
InChIKeyOKZWZEXEPJJGQA-UHFFFAOYSA-N
XLogP4.67
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]acetamide
CID 53341262
methyl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate
CID 67377814
[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate
CID 67361326
(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid
CID 71269986
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate
CID 53341431
(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid
CID 71269963
propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate
CID 53341602
(2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid
CID 71071930
(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylphenyl]carbamic acid
CID 71071039
N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 44622209
methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate
CID 53341073
N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide
CID 174772905

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The IUPAC name of methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate (CID 67377569) is methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate.
What is the SMILES notation for methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The canonical SMILES for methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate is COC(=O)N(c1ccc(F)c(-c2nn(C)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The InChIKey is OKZWZEXEPJJGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O4S/c1-30-12-15(13-7-9-28-10-8-13)22(29-30)20-17(26)5-6-18(21(20)27)31(23(32)35-2)36(33,34)19-11-14(24)3-4-16(19)25/h3-12H,1-2H3.
What are the key properties of methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate has a molecular weight of 520.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate is sourced from PubChem (CID 67377569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).