[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid

C18H16F2N4O4S — CID 67313140

About [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 67313140) has the molecular formula C18H16F2N4O4S and a molecular weight of 422.41 g/mol. Its IUPAC name is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid
• PubChem CID: 67313140
• Molecular Formula: C18H16F2N4O4S
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.09
• IUPAC Name: [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid
• SMILES: Cc1cccnc1S(=O)(=O)n1cc(CN(C)C(=O)O)c(F)c1-c1cccnc1F
• InChI: InChI=1S/C18H16F2N4O4S/c1-11-5-3-8-22-17(11)29(27,28)24-10-12(9-23(2)18(25)26)14(19)15(24)13-6-4-7-21-16(13)20/h3-8,10H,9H2,1-2H3,(H,25,26)
• InChIKey: UZJYDSOBEQJLMB-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid (CID 67313140) is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid.

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

The canonical SMILES for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid is Cc1cccnc1S(=O)(=O)n1cc(CN(C)C(=O)O)c(F)c1-c1cccnc1F.

What is the InChIKey of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid?

The InChIKey is UZJYDSOBEQJLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O4S/c1-11-5-3-8-22-17(11)29(27,28)24-10-12(9-23(2)18(25)26)14(19)15(24)13-6-4-7-21-16(13)20/h3-8,10H,9H2,1-2H3,(H,25,26).

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

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 422.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 67313140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).