(E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

C20H16F3N3O7S — CID 67396295

IUPAC(E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cn(S(=O)(=O)c2ccc(CF)o2)c(-c2cccnc2F)c1F
InChIInChI=1S/C20H16F3N3O7S/c1-24-20(33-15(29)6-5-14(27)28)13-10-26(34(30,31)16-7-4-11(9-21)32-16)18(17(13)22)12-3-2-8-25-19(12)23/h2-8,10,20,24H,9H2,1H3,(H,27,28)/b6-5+
InChIKeyYMDJQDULNPEFTE-AATRIKPKSA-N
MW499.42 g/mol
LogP2.53
Rot. Bonds9

About (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

(E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (PubChem CID 67396295) has the molecular formula C20H16F3N3O7S and a molecular weight of 499.42 g/mol. Its IUPAC name is (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
PubChem CID67396295
Molecular FormulaC20H16F3N3O7S
Molecular Weight499.42 g/mol
Exact Mass499.07
IUPAC Name(E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cn(S(=O)(=O)c2ccc(CF)o2)c(-c2cccnc2F)c1F
InChIInChI=1S/C20H16F3N3O7S/c1-24-20(33-15(29)6-5-14(27)28)13-10-26(34(30,31)16-7-4-11(9-21)32-16)18(17(13)22)12-3-2-8-25-19(12)23/h2-8,10,20,24H,9H2,1H3,(H,27,28)/b6-5+
InChIKeyYMDJQDULNPEFTE-AATRIKPKSA-N
XLogP2.53
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (CID 67396295) is (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is CNC(OC(=O)/C=C/C(=O)O)c1cn(S(=O)(=O)c2ccc(CF)o2)c(-c2cccnc2F)c1F.
What is the InChIKey of (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is YMDJQDULNPEFTE-AATRIKPKSA-N. The full InChI is InChI=1S/C20H16F3N3O7S/c1-24-20(33-15(29)6-5-14(27)28)13-10-26(34(30,31)16-7-4-11(9-21)32-16)18(17(13)22)12-3-2-8-25-19(12)23/h2-8,10,20,24H,9H2,1H3,(H,27,28)/b6-5+.
What are the key properties of (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 499.42 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-fluoro-1-[5-(fluoromethyl)furan-2-yl]sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67396295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).