propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate

C26H23F3N4O4S — CID 53341602

IUPACpropan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(C(=O)OC(C)C)S(=O)(=O)c3cccc(F)c3)c2F)n1
InChIInChI=1S/C26H23F3N4O4S/c1-4-32-15-20(17-10-12-30-13-11-17)25(31-32)23-21(28)8-9-22(24(23)29)33(26(34)37-16(2)3)38(35,36)19-7-5-6-18(27)14-19/h5-16H,4H2,1-3H3
InChIKeyJLTAXGKKSSHLHI-UHFFFAOYSA-N
MW544.56 g/mol
LogP5.79
Rot. Bonds7

About propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate

propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate (PubChem CID 53341602) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate
PubChem CID53341602
Molecular FormulaC26H23F3N4O4S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC Namepropan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(C(=O)OC(C)C)S(=O)(=O)c3cccc(F)c3)c2F)n1
InChIInChI=1S/C26H23F3N4O4S/c1-4-32-15-20(17-10-12-30-13-11-17)25(31-32)23-21(28)8-9-22(24(23)29)33(26(34)37-16(2)3)38(35,36)19-7-5-6-18(27)14-19/h5-16H,4H2,1-3H3
InChIKeyJLTAXGKKSSHLHI-UHFFFAOYSA-N
XLogP5.79
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate?
The IUPAC name of propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate (CID 53341602) is propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate.
What is the SMILES notation for propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate?
The canonical SMILES for propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate is CCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(C(=O)OC(C)C)S(=O)(=O)c3cccc(F)c3)c2F)n1.
What is the InChIKey of propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate?
The InChIKey is JLTAXGKKSSHLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c1-4-32-15-20(17-10-12-30-13-11-17)25(31-32)23-21(28)8-9-22(24(23)29)33(26(34)37-16(2)3)38(35,36)19-7-5-6-18(27)14-19/h5-16H,4H2,1-3H3.
What are the key properties of propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate?
propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate has a molecular weight of 544.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-N-(3-fluorophenyl)sulfonylcarbamate is sourced from PubChem (CID 53341602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).