(E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

C21H19FN4O6S — CID 68922951

IUPAC(E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(S(=O)(=O)c2ccc(C)nc2)n(-c2ccccc2F)n1
InChIInChI=1S/C21H19FN4O6S/c1-13-7-8-14(12-24-13)33(30,31)18-11-16(21(23-2)32-20(29)10-9-19(27)28)25-26(18)17-6-4-3-5-15(17)22/h3-12,21,23H,1-2H3,(H,27,28)/b10-9+
InChIKeyLGMHHMWIIDUGBE-MDZDMXLPSA-N
MW474.47 g/mol
LogP1.95
Rot. Bonds8

About (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

(E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (PubChem CID 68922951) has the molecular formula C21H19FN4O6S and a molecular weight of 474.47 g/mol. Its IUPAC name is (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
PubChem CID68922951
Molecular FormulaC21H19FN4O6S
Molecular Weight474.47 g/mol
Exact Mass474.10
IUPAC Name(E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(S(=O)(=O)c2ccc(C)nc2)n(-c2ccccc2F)n1
InChIInChI=1S/C21H19FN4O6S/c1-13-7-8-14(12-24-13)33(30,31)18-11-16(21(23-2)32-20(29)10-9-19(27)28)25-26(18)17-6-4-3-5-15(17)22/h3-12,21,23H,1-2H3,(H,27,28)/b10-9+
InChIKeyLGMHHMWIIDUGBE-MDZDMXLPSA-N
XLogP1.95
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68752214
but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
CID 68798950
[1-(2-fluorophenyl)-5-[(6-methoxy-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl N-methylcarbamate
CID 140538114
(E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 66974656
1-[1-(2-chlorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
CID 25234877
(E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate
CID 172832661
1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid
CID 68748460
1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 25234875
2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid
CID 87624928
(E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 66974661
(E)-4-[[4-(2-fluoro-3-pyridinyl)-5-pyrrol-1-ylsulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68925184
[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68753024

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (CID 68922951) is (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is CNC(OC(=O)/C=C/C(=O)O)c1cc(S(=O)(=O)c2ccc(C)nc2)n(-c2ccccc2F)n1.
What is the InChIKey of (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is LGMHHMWIIDUGBE-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19FN4O6S/c1-13-7-8-14(12-24-13)33(30,31)18-11-16(21(23-2)32-20(29)10-9-19(27)28)25-26(18)17-6-4-3-5-15(17)22/h3-12,21,23H,1-2H3,(H,27,28)/b10-9+.
What are the key properties of (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 474.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68922951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).