[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate

C20H23F2N5O4S — CID 90958074

About [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate (PubChem CID 90958074) has the molecular formula C20H23F2N5O4S and a molecular weight of 467.50 g/mol. Its IUPAC name is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
• PubChem CID: 90958074
• Molecular Formula: C20H23F2N5O4S
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.14
• IUPAC Name: [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
• SMILES: CN(C(=O)OCc1cn(S(=O)(=O)c2nccn2C)c(-c2cccnc2F)c1F)C(C)(C)C
• InChI: InChI=1S/C20H23F2N5O4S/c1-20(2,3)26(5)19(28)31-12-13-11-27(32(29,30)18-24-9-10-25(18)4)16(15(13)21)14-7-6-8-23-17(14)22/h6-11H,12H2,1-5H3
• InChIKey: BROVWPHVPIITFH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 99.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?

The IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate (CID 90958074) is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate.

What is the SMILES notation for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?

The canonical SMILES for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate is CN(C(=O)OCc1cn(S(=O)(=O)c2nccn2C)c(-c2cccnc2F)c1F)C(C)(C)C.

What is the InChIKey of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?

The InChIKey is BROVWPHVPIITFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O4S/c1-20(2,3)26(5)19(28)31-12-13-11-27(32(29,30)18-24-9-10-25(18)4)16(15(13)21)14-7-6-8-23-17(14)22/h6-11H,12H2,1-5H3.

What are the key properties of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate has a molecular weight of 467.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 90958074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).