(E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

C22H20FN3O7S — CID 66974656

IUPAC(E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(-c2c(F)cccc2OC)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C22H20FN3O7S/c1-24-22(33-20(29)9-8-19(27)28)14-11-17(21-16(23)6-3-7-18(21)32-2)26(13-14)34(30,31)15-5-4-10-25-12-15/h3-13,22,24H,1-2H3,(H,27,28)/b9-8+
InChIKeyZSHWWJJWHVAAOY-CMDGGOBGSA-N
MW489.48 g/mol
LogP2.34
Rot. Bonds9

About (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

(E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (PubChem CID 66974656) has the molecular formula C22H20FN3O7S and a molecular weight of 489.48 g/mol. Its IUPAC name is (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
PubChem CID66974656
Molecular FormulaC22H20FN3O7S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name(E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(-c2c(F)cccc2OC)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C22H20FN3O7S/c1-24-22(33-20(29)9-8-19(27)28)14-11-17(21-16(23)6-3-7-18(21)32-2)26(13-14)34(30,31)15-5-4-10-25-12-15/h3-13,22,24H,1-2H3,(H,27,28)/b9-8+
InChIKeyZSHWWJJWHVAAOY-CMDGGOBGSA-N
XLogP2.34
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.34
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'}

Analyze (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66974660
(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68752214
(E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine
CID 163322704
(E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68925187
methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
CID 164883843
(E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68922951
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67397796
but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 173069166
but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
CID 67400271
[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 87222241
(E)-4-[[4-(2-fluoro-3-pyridinyl)-5-pyrrol-1-ylsulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68925184
1-[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66925096

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (CID 66974656) is (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is CNC(OC(=O)/C=C/C(=O)O)c1cc(-c2c(F)cccc2OC)n(S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is ZSHWWJJWHVAAOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20FN3O7S/c1-24-22(33-20(29)9-8-19(27)28)14-11-17(21-16(23)6-3-7-18(21)32-2)26(13-14)34(30,31)15-5-4-10-25-12-15/h3-13,22,24H,1-2H3,(H,27,28)/b9-8+.
What are the key properties of (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 489.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 66974656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).