2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid

C20H19F2N3O4S2 — CID 69275714

IUPAC2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid
SMILESCSCc1cccc(S(=O)(=O)n2cc(CCNC(=O)O)c(F)c2-c2cccnc2F)c1
InChIInChI=1S/C20H19F2N3O4S2/c1-30-12-13-4-2-5-15(10-13)31(28,29)25-11-14(7-9-24-20(26)27)17(21)18(25)16-6-3-8-23-19(16)22/h2-6,8,10-11,24H,7,9,12H2,1H3,(H,26,27)
InChIKeyMCUGZHVSTRVHQP-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.74
Rot. Bonds8

About 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid

2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid (PubChem CID 69275714) has the molecular formula C20H19F2N3O4S2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid
PubChem CID69275714
Molecular FormulaC20H19F2N3O4S2
Molecular Weight467.52 g/mol
Exact Mass467.08
IUPAC Name2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid
SMILESCSCc1cccc(S(=O)(=O)n2cc(CCNC(=O)O)c(F)c2-c2cccnc2F)c1
InChIInChI=1S/C20H19F2N3O4S2/c1-30-12-13-4-2-5-15(10-13)31(28,29)25-11-14(7-9-24-20(26)27)17(21)18(25)16-6-3-8-23-19(16)22/h2-6,8,10-11,24H,7,9,12H2,1H3,(H,26,27)
InChIKeyMCUGZHVSTRVHQP-UHFFFAOYSA-N
XLogP3.74
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid (CID 69275714) is 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid is CSCc1cccc(S(=O)(=O)n2cc(CCNC(=O)O)c(F)c2-c2cccnc2F)c1.
What is the InChIKey of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid?
The InChIKey is MCUGZHVSTRVHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4S2/c1-30-12-13-4-2-5-15(10-13)31(28,29)25-11-14(7-9-24-20(26)27)17(21)18(25)16-6-3-8-23-19(16)22/h2-6,8,10-11,24H,7,9,12H2,1H3,(H,26,27).
What are the key properties of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid?
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid has a molecular weight of 467.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 69275714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).