(E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine

C21H20FN3O6S — CID 163322704

About (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine

(E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine (PubChem CID 163322704) has the molecular formula C21H20FN3O6S and a molecular weight of 465.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine
• PubChem CID: 163322704
• Molecular Formula: C21H20FN3O6S
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.13
• IUPAC Name: (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine
• SMILES: O=C(O)/C=C/C(=O)O.[2H]C(NC([2H])([2H])[2H])c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
• InChI: InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i1D3,10D
• InChIKey: ROGSHYHKHPCCJW-OBJBBVQWSA-N
• XLogP: 2.36
• TPSA: 138.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine?

The IUPAC name of (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine (CID 163322704) is (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine.

What is the SMILES notation for (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine?

The canonical SMILES for (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine is O=C(O)/C=C/C(=O)O.[2H]C(NC([2H])([2H])[2H])c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.

What is the InChIKey of (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine?

The InChIKey is ROGSHYHKHPCCJW-OBJBBVQWSA-N. The full InChI is InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i1D3,10D;.

What are the key properties of (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine?

(E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine has a molecular weight of 465.50 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine is sourced from PubChem (CID 163322704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).