[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C22H22F3N3O4S — CID 67398057

IUPAC[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)O
InChIInChI=1S/C22H22F3N3O4S/c1-22(2,3)13-27(21(29)30)11-14-9-19(16-5-4-8-26-20(16)25)28(12-14)33(31,32)15-6-7-17(23)18(24)10-15/h4-10,12H,11,13H2,1-3H3,(H,29,30)
InChIKeyHYUFFSKLGFPHLC-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.73
Rot. Bonds6

About [1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 67398057) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID67398057
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)O
InChIInChI=1S/C22H22F3N3O4S/c1-22(2,3)13-27(21(29)30)11-14-9-19(16-5-4-8-26-20(16)25)28(12-14)33(31,32)15-6-7-17(23)18(24)10-15/h4-10,12H,11,13H2,1-3H3,(H,29,30)
InChIKeyHYUFFSKLGFPHLC-UHFFFAOYSA-N
XLogP4.73
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 67398057) is [1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)O.
What is the InChIKey of [1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is HYUFFSKLGFPHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-22(2,3)13-27(21(29)30)11-14-9-19(16-5-4-8-26-20(16)25)28(12-14)33(31,32)15-6-7-17(23)18(24)10-15/h4-10,12H,11,13H2,1-3H3,(H,29,30).
What are the key properties of [1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 481.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 67398057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).