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

C25H20F4N4O4S — CID 53341384

IUPACethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate
SMILESCCOC(=O)N(c1ccc(F)c(-c2nn(CC)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H20F4N4O4S/c1-3-32-14-17(15-9-11-30-12-10-15)24(31-32)22-19(28)7-8-20(23(22)29)33(25(34)37-4-2)38(35,36)21-13-16(26)5-6-18(21)27/h5-14H,3-4H2,1-2H3
InChIKeyGWNCKJYIWBKMBF-UHFFFAOYSA-N
MW548.52 g/mol
LogP5.54
Rot. Bonds7

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

ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate (PubChem CID 53341384) has the molecular formula C25H20F4N4O4S and a molecular weight of 548.52 g/mol. Its IUPAC name is ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate
PubChem CID53341384
Molecular FormulaC25H20F4N4O4S
Molecular Weight548.52 g/mol
Exact Mass548.11
IUPAC Nameethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate
SMILESCCOC(=O)N(c1ccc(F)c(-c2nn(CC)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H20F4N4O4S/c1-3-32-14-17(15-9-11-30-12-10-15)24(31-32)22-19(28)7-8-20(23(22)29)33(25(34)37-4-2)38(35,36)21-13-16(26)5-6-18(21)27/h5-14H,3-4H2,1-2H3
InChIKeyGWNCKJYIWBKMBF-UHFFFAOYSA-N
XLogP5.54
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate?
The IUPAC name of ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate (CID 53341384) is ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate.
What is the SMILES notation for ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate?
The canonical SMILES for ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate is CCOC(=O)N(c1ccc(F)c(-c2nn(CC)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate?
The InChIKey is GWNCKJYIWBKMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O4S/c1-3-32-14-17(15-9-11-30-12-10-15)24(31-32)22-19(28)7-8-20(23(22)29)33(25(34)37-4-2)38(35,36)21-13-16(26)5-6-18(21)27/h5-14H,3-4H2,1-2H3.
What are the key properties of ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate?
ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate has a molecular weight of 548.52 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate is sourced from PubChem (CID 53341384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).