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

C24H19F3N4O3S — CID 53340976

IUPACN-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(C(C)=O)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C24H19F3N4O3S/c1-3-30-14-19(16-9-11-28-12-10-16)24(29-30)18-5-4-6-21(23(18)27)31(15(2)32)35(33,34)22-13-17(25)7-8-20(22)26/h4-14H,3H2,1-2H3
InChIKeyHXLSBMZXZGLEFC-UHFFFAOYSA-N
MW500.50 g/mol
LogP4.79
Rot. Bonds6

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

N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide (PubChem CID 53340976) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide
PubChem CID53340976
Molecular FormulaC24H19F3N4O3S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC NameN-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(C(C)=O)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C24H19F3N4O3S/c1-3-30-14-19(16-9-11-28-12-10-16)24(29-30)18-5-4-6-21(23(18)27)31(15(2)32)35(33,34)22-13-17(25)7-8-20(22)26/h4-14H,3H2,1-2H3
InChIKeyHXLSBMZXZGLEFC-UHFFFAOYSA-N
XLogP4.79
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(6-Tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11497883
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454503
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454504
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454535
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454537
6-(Benzenesulfonyl)-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454540
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N-ethylethanamine
CID 44454565
1-[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 44454566
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454567
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454938

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide?
The IUPAC name of N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide (CID 53340976) is N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide is CCn1cc(-c2ccncc2)c(-c2cccc(N(C(C)=O)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide?
The InChIKey is HXLSBMZXZGLEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-3-30-14-19(16-9-11-28-12-10-16)24(29-30)18-5-4-6-21(23(18)27)31(15(2)32)35(33,34)22-13-17(25)7-8-20(22)26/h4-14H,3H2,1-2H3.
What are the key properties of N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide?
N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide has a molecular weight of 500.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 53340976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).