3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid

C16H13F2N3O4S2 — CID 68634520

IUPAC3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCNCc1cn(S(=O)(=O)c2ccsc2C(=O)O)c(-c2cccnc2F)c1F
InChIInChI=1S/C16H13F2N3O4S2/c1-19-7-9-8-21(13(12(9)17)10-3-2-5-20-15(10)18)27(24,25)11-4-6-26-14(11)16(22)23/h2-6,8,19H,7H2,1H3,(H,22,23)
InChIKeyBMNZZVUPUGNMLB-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.54
Rot. Bonds6

About 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid

3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid (PubChem CID 68634520) has the molecular formula C16H13F2N3O4S2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid
PubChem CID68634520
Molecular FormulaC16H13F2N3O4S2
Molecular Weight413.43 g/mol
Exact Mass413.03
IUPAC Name3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCNCc1cn(S(=O)(=O)c2ccsc2C(=O)O)c(-c2cccnc2F)c1F
InChIInChI=1S/C16H13F2N3O4S2/c1-19-7-9-8-21(13(12(9)17)10-3-2-5-20-15(10)18)27(24,25)11-4-6-26-14(11)16(22)23/h2-6,8,19H,7H2,1H3,(H,22,23)
InChIKeyBMNZZVUPUGNMLB-UHFFFAOYSA-N
XLogP2.54
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid (CID 68634520) is 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid is CNCc1cn(S(=O)(=O)c2ccsc2C(=O)O)c(-c2cccnc2F)c1F.
What is the InChIKey of 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid?
The InChIKey is BMNZZVUPUGNMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O4S2/c1-19-7-9-8-21(13(12(9)17)10-3-2-5-20-15(10)18)27(24,25)11-4-6-26-14(11)16(22)23/h2-6,8,19H,7H2,1H3,(H,22,23).
What are the key properties of 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid?
3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 68634520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).