[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid

C16H13F2N3O4S2 — CID 69275723

IUPAC[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cn(S(=O)(=O)c2ccsc2)c(-c2cccnc2F)c1F)C(=O)O
InChIInChI=1S/C16H13F2N3O4S2/c1-20(16(22)23)7-10-8-21(27(24,25)11-4-6-26-9-11)14(13(10)17)12-3-2-5-19-15(12)18/h2-6,8-9H,7H2,1H3,(H,22,23)
InChIKeyRRDQISIYQZGUAM-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.24
Rot. Bonds5

About [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 69275723) has the molecular formula C16H13F2N3O4S2 and a molecular weight of 413.43 g/mol. Its IUPAC name is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID69275723
Molecular FormulaC16H13F2N3O4S2
Molecular Weight413.43 g/mol
Exact Mass413.03
IUPAC Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cn(S(=O)(=O)c2ccsc2)c(-c2cccnc2F)c1F)C(=O)O
InChIInChI=1S/C16H13F2N3O4S2/c1-20(16(22)23)7-10-8-21(27(24,25)11-4-6-26-9-11)14(13(10)17)12-3-2-5-19-15(12)18/h2-6,8-9H,7H2,1H3,(H,22,23)
InChIKeyRRDQISIYQZGUAM-UHFFFAOYSA-N
XLogP3.24
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67399485
[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-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid
CID 67313140
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 67399042
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67395876
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68927065
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
CID 67177941
tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
CID 67176681
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67399476
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 69096453
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid
CID 69275714
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 90958074

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid (CID 69275723) is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cn(S(=O)(=O)c2ccsc2)c(-c2cccnc2F)c1F)C(=O)O.
What is the InChIKey of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is RRDQISIYQZGUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O4S2/c1-20(16(22)23)7-10-8-21(27(24,25)11-4-6-26-9-11)14(13(10)17)12-3-2-5-19-15(12)18/h2-6,8-9H,7H2,1H3,(H,22,23).
What are the key properties of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 413.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 69275723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).