(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

C20H16F2N4O6S — CID 68752214

IUPAC(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(S(=O)(=O)c2cccnc2)n(-c2cccc(F)c2F)n1
InChIInChI=1S/C20H16F2N4O6S/c1-23-20(32-18(29)8-7-17(27)28)14-10-16(33(30,31)12-4-3-9-24-11-12)26(25-14)15-6-2-5-13(21)19(15)22/h2-11,20,23H,1H3,(H,27,28)/b8-7+
InChIKeyBFXXZHFRNLLHEA-BQYQJAHWSA-N
MW478.43 g/mol
LogP1.78
Rot. Bonds8

About (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (PubChem CID 68752214) has the molecular formula C20H16F2N4O6S and a molecular weight of 478.43 g/mol. Its IUPAC name is (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
PubChem CID68752214
Molecular FormulaC20H16F2N4O6S
Molecular Weight478.43 g/mol
Exact Mass478.08
IUPAC Name(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(S(=O)(=O)c2cccnc2)n(-c2cccc(F)c2F)n1
InChIInChI=1S/C20H16F2N4O6S/c1-23-20(32-18(29)8-7-17(27)28)14-10-16(33(30,31)12-4-3-9-24-11-12)26(25-14)15-6-2-5-13(21)19(15)22/h2-11,20,23H,1H3,(H,27,28)/b8-7+
InChIKeyBFXXZHFRNLLHEA-BQYQJAHWSA-N
XLogP1.78
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 51.78
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-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68922951
(E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 66974656
(E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 66974661
(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68750387
but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 173107977
1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 25234875
[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid
CID 68922455
but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
CID 68798950
(E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68925187
[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
1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid
CID 68748460
but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66974660

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (CID 68752214) is (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is CNC(OC(=O)/C=C/C(=O)O)c1cc(S(=O)(=O)c2cccnc2)n(-c2cccc(F)c2F)n1.
What is the InChIKey of (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is BFXXZHFRNLLHEA-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H16F2N4O6S/c1-23-20(32-18(29)8-7-17(27)28)14-10-16(33(30,31)12-4-3-9-24-11-12)26(25-14)15-6-2-5-13(21)19(15)22/h2-11,20,23H,1H3,(H,27,28)/b8-7+.
What are the key properties of (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 478.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68752214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).