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

C22H23F2N3O6S2 — CID 67395940

IUPACmethyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)n1cc(CN(C)C(=O)OC(C)(C)C)c(F)c1-c1cccnc1F
InChIInChI=1S/C22H23F2N3O6S2/c1-22(2,3)33-21(29)26(4)11-13-12-27(17(16(13)23)14-7-6-9-25-19(14)24)35(30,31)15-8-10-34-18(15)20(28)32-5/h6-10,12H,11H2,1-5H3
InChIKeyLHDZCOCRRUFEEB-UHFFFAOYSA-N
MW527.57 g/mol
LogP4.28
Rot. Bonds6

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

methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 67395940) 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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID67395940
Molecular FormulaC22H23F2N3O6S2
Molecular Weight527.57 g/mol
Exact Mass527.10
IUPAC Namemethyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)n1cc(CN(C)C(=O)OC(C)(C)C)c(F)c1-c1cccnc1F
InChIInChI=1S/C22H23F2N3O6S2/c1-22(2,3)33-21(29)26(4)11-13-12-27(17(16(13)23)14-7-6-9-25-19(14)24)35(30,31)15-8-10-34-18(15)20(28)32-5/h6-10,12H,11H2,1-5H3
InChIKeyLHDZCOCRRUFEEB-UHFFFAOYSA-N
XLogP4.28
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate (CID 67395940) is methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)n1cc(CN(C)C(=O)OC(C)(C)C)c(F)c1-c1cccnc1F.
What is the InChIKey of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is LHDZCOCRRUFEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O6S2/c1-22(2,3)33-21(29)26(4)11-13-12-27(17(16(13)23)14-7-6-9-25-19(14)24)35(30,31)15-8-10-34-18(15)20(28)32-5/h6-10,12H,11H2,1-5H3.
What are the key properties of methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 67395940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).