(2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid

C23H17F3N4O4S — CID 71071930

IUPAC(2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid
SMILESCCn1cc(-c2ccncc2)c(-c2cc(F)ccc2N(C(=O)O)S(=O)(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C23H17F3N4O4S/c1-2-29-13-18(14-7-9-27-10-8-14)22(28-29)17-11-15(24)4-6-20(17)30(23(31)32)35(33,34)21-12-16(25)3-5-19(21)26/h3-13H,2H2,1H3,(H,31,32)
InChIKeyYZQCPLXDBPXWFQ-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.92
Rot. Bonds6

About (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid

(2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid (PubChem CID 71071930) has the molecular formula C23H17F3N4O4S and a molecular weight of 502.47 g/mol. Its IUPAC name is (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name(2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid
PubChem CID71071930
Molecular FormulaC23H17F3N4O4S
Molecular Weight502.47 g/mol
Exact Mass502.09
IUPAC Name(2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid
SMILESCCn1cc(-c2ccncc2)c(-c2cc(F)ccc2N(C(=O)O)S(=O)(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C23H17F3N4O4S/c1-2-29-13-18(14-7-9-27-10-8-14)22(28-29)17-11-15(24)4-6-20(17)30(23(31)32)35(33,34)21-12-16(25)3-5-19(21)26/h3-13H,2H2,1H3,(H,31,32)
InChIKeyYZQCPLXDBPXWFQ-UHFFFAOYSA-N
XLogP4.92
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid?
The IUPAC name of (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid (CID 71071930) is (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid.
What is the SMILES notation for (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid?
The canonical SMILES for (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid is CCn1cc(-c2ccncc2)c(-c2cc(F)ccc2N(C(=O)O)S(=O)(=O)c2cc(F)ccc2F)n1.
What is the InChIKey of (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid?
The InChIKey is YZQCPLXDBPXWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4S/c1-2-29-13-18(14-7-9-27-10-8-14)22(28-29)17-11-15(24)4-6-20(17)30(23(31)32)35(33,34)21-12-16(25)3-5-19(21)26/h3-13H,2H2,1H3,(H,31,32).
What are the key properties of (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid?
(2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid has a molecular weight of 502.47 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)sulfonyl-[2-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluorophenyl]carbamic acid is sourced from PubChem (CID 71071930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).