but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

C21H20F2N4O6S — CID 67177729

About but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (PubChem CID 67177729) has the molecular formula C21H20F2N4O6S and a molecular weight of 494.48 g/mol. Its IUPAC name is but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
• PubChem CID: 67177729
• Molecular Formula: C21H20F2N4O6S
• Molecular Weight: 494.48 g/mol
• Exact Mass: 494.11
• IUPAC Name: but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
• SMILES: CNCc1cn(S(=O)(=O)c2ncccc2C)c(-c2cccnc2F)c1F.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C17H16F2N4O2S.C4H4O4/c1-11-5-3-8-22-17(11)26(24,25)23-10-12(9-20-2)14(18)15(23)13-6-4-7-21-16(13)19;5-3(6)1-2-4(7)8/h3-8,10,20H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: IVYHZEHWVCCELM-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 151.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.48
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

The IUPAC name of but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (CID 67177729) is but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.

What is the SMILES notation for but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

The canonical SMILES for but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2ncccc2C)c(-c2cccnc2F)c1F.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

The InChIKey is IVYHZEHWVCCELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2S.C4H4O4/c1-11-5-3-8-22-17(11)26(24,25)23-10-12(9-20-2)14(18)15(23)13-6-4-7-21-16(13)19;5-3(6)1-2-4(7)8/h3-8,10,20H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 494.48 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67177729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).