methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate

C22H23F2N3O6S2 — CID 67395939

About methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 67395939) has the molecular formula C22H23F2N3O6S2 and a molecular weight of 527.57 g/mol. Its IUPAC name is methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate
• PubChem CID: 67395939
• Molecular Formula: C22H23F2N3O6S2
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.10
• IUPAC Name: methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1S(=O)(=O)n1cc(CNCC(=O)OC(C)(C)C)c(F)c1-c1cccnc1F
• InChI: InChI=1S/C22H23F2N3O6S2/c1-22(2,3)33-16(28)11-25-10-13-12-27(18(17(13)23)14-6-5-8-26-20(14)24)35(30,31)15-7-9-34-19(15)21(29)32-4/h5-9,12,25H,10-11H2,1-4H3
• InChIKey: HLXLDJDHQYMROJ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate?

The IUPAC name of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate (CID 67395939) is methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate?

The canonical SMILES for methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)n1cc(CNCC(=O)OC(C)(C)C)c(F)c1-c1cccnc1F.

What is the InChIKey of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate?

The InChIKey is HLXLDJDHQYMROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O6S2/c1-22(2,3)33-16(28)11-25-10-13-12-27(18(17(13)23)14-6-5-8-26-20(14)24)35(30,31)15-7-9-34-19(15)21(29)32-4/h5-9,12,25H,10-11H2,1-4H3.

What are the key properties of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate?

methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 67395939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).