[1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate

C22H21F4N3O4S — CID 91410554

About [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate

[1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate (PubChem CID 91410554) has the molecular formula C22H21F4N3O4S and a molecular weight of 499.49 g/mol. Its IUPAC name is [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
• PubChem CID: 91410554
• Molecular Formula: C22H21F4N3O4S
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.12
• IUPAC Name: [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
• SMILES: CN(C(=O)OCc1cn(S(=O)(=O)c2c(F)cccc2F)c(-c2cccnc2F)c1F)C(C)(C)C
• InChI: InChI=1S/C22H21F4N3O4S/c1-22(2,3)28(4)21(30)33-12-13-11-29(18(17(13)25)14-7-6-10-27-20(14)26)34(31,32)19-15(23)8-5-9-16(19)24/h5-11H,12H2,1-4H3
• InChIKey: FNOHWUSFBSYTOE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
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 [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?

The IUPAC name of [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate (CID 91410554) is [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate.

What is the SMILES notation for [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?

The canonical SMILES for [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate is CN(C(=O)OCc1cn(S(=O)(=O)c2c(F)cccc2F)c(-c2cccnc2F)c1F)C(C)(C)C.

What is the InChIKey of [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?

The InChIKey is FNOHWUSFBSYTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O4S/c1-22(2,3)28(4)21(30)33-12-13-11-29(18(17(13)25)14-7-6-10-27-20(14)26)34(31,32)19-15(23)8-5-9-16(19)24/h5-11H,12H2,1-4H3.

What are the key properties of [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?

[1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate has a molecular weight of 499.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 91410554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).