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

C22H21F4N3O4S — CID 91410554

IUPAC[1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cn(S(=O)(=O)c2c(F)cccc2F)c(-c2cccnc2F)c1F)C(C)(C)C
InChIInChI=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
InChIKeyFNOHWUSFBSYTOE-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.71
Rot. Bonds5

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 CID91410554
Molecular FormulaC22H21F4N3O4S
Molecular Weight499.49 g/mol
Exact Mass499.12
IUPAC Name[1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cn(S(=O)(=O)c2c(F)cccc2F)c(-c2cccnc2F)c1F)C(C)(C)C
InChIInChI=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
InChIKeyFNOHWUSFBSYTOE-UHFFFAOYSA-N
XLogP4.71
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).