methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate

C17H15F2N3O4S2 — CID 67152705

IUPACmethyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate
SMILESCNCc1cn(S(=O)(=O)c2ccsc2C(=O)OC)c(-c2cccnc2F)c1F
InChIInChI=1S/C17H15F2N3O4S2/c1-20-8-10-9-22(14(13(10)18)11-4-3-6-21-16(11)19)28(24,25)12-5-7-27-15(12)17(23)26-2/h3-7,9,20H,8H2,1-2H3
InChIKeyTXTJUDJYJMMSMB-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.63
Rot. Bonds6

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

methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 67152705) has the molecular formula C17H15F2N3O4S2 and a molecular weight of 427.45 g/mol. Its IUPAC name is methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID67152705
Molecular FormulaC17H15F2N3O4S2
Molecular Weight427.45 g/mol
Exact Mass427.05
IUPAC Namemethyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate
SMILESCNCc1cn(S(=O)(=O)c2ccsc2C(=O)OC)c(-c2cccnc2F)c1F
InChIInChI=1S/C17H15F2N3O4S2/c1-20-8-10-9-22(14(13(10)18)11-4-3-6-21-16(11)19)28(24,25)12-5-7-27-15(12)17(23)26-2/h3-7,9,20H,8H2,1-2H3
InChIKeyTXTJUDJYJMMSMB-UHFFFAOYSA-N
XLogP2.63
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate (CID 67152705) is methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate is CNCc1cn(S(=O)(=O)c2ccsc2C(=O)OC)c(-c2cccnc2F)c1F.
What is the InChIKey of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is TXTJUDJYJMMSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O4S2/c1-20-8-10-9-22(14(13(10)18)11-4-3-6-21-16(11)19)28(24,25)12-5-7-27-15(12)17(23)26-2/h3-7,9,20H,8H2,1-2H3.
What are the key properties of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 427.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 67152705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).