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

C21H22F2N4O4S — CID 69096453

IUPAC[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)c1F)C(C)(C)C
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)26(4)20(28)31-13-14-12-27(32(29,30)15-7-5-9-24-11-15)18(17(14)22)16-8-6-10-25-19(16)23/h5-12H,13H2,1-4H3
InChIKeyARZNCSFHWWDWBE-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.83
Rot. Bonds5

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

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate (PubChem CID 69096453) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
PubChem CID69096453
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)c1F)C(C)(C)C
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)26(4)20(28)31-13-14-12-27(32(29,30)15-7-5-9-24-11-15)18(17(14)22)16-8-6-10-25-19(16)23/h5-12H,13H2,1-4H3
InChIKeyARZNCSFHWWDWBE-UHFFFAOYSA-N
XLogP3.83
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 91410554
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 90958074
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 91585404
[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 87384314
tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
CID 67176681
[5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 90944641
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66974416
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
CID 67177941
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69274428
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69275723
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
CID 67313273
but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 173069166

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
The IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate (CID 69096453) is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate is CN(C(=O)OCc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)c1F)C(C)(C)C.
What is the InChIKey of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
The InChIKey is ARZNCSFHWWDWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-21(2,3)26(4)20(28)31-13-14-12-27(32(29,30)15-7-5-9-24-11-15)18(17(14)22)16-8-6-10-25-19(16)23/h5-12H,13H2,1-4H3.
What are the key properties of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate has a molecular weight of 464.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 69096453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).