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

C20H23F2N5O4S — CID 90958074

IUPAC[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cn(S(=O)(=O)c2nccn2C)c(-c2cccnc2F)c1F)C(C)(C)C
InChIInChI=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
InChIKeyBROVWPHVPIITFH-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.17
Rot. Bonds5

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 CID90958074
Molecular FormulaC20H23F2N5O4S
Molecular Weight467.50 g/mol
Exact Mass467.14
IUPAC Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cn(S(=O)(=O)c2nccn2C)c(-c2cccnc2F)c1F)C(C)(C)C
InChIInChI=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
InChIKeyBROVWPHVPIITFH-UHFFFAOYSA-N
XLogP3.17
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [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).