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

C17H15F2N3O5S — CID 67399042

IUPAC[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCc1occc1S(=O)(=O)n1cc(CN(C)C(=O)O)c(F)c1-c1cccnc1F
InChIInChI=1S/C17H15F2N3O5S/c1-10-13(5-7-27-10)28(25,26)22-9-11(8-21(2)17(23)24)14(18)15(22)12-4-3-6-20-16(12)19/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyHUZRKKAZMYAFQS-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.08
Rot. Bonds5

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

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 67399042) has the molecular formula C17H15F2N3O5S and a molecular weight of 411.39 g/mol. Its IUPAC name is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID67399042
Molecular FormulaC17H15F2N3O5S
Molecular Weight411.39 g/mol
Exact Mass411.07
IUPAC Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCc1occc1S(=O)(=O)n1cc(CN(C)C(=O)O)c(F)c1-c1cccnc1F
InChIInChI=1S/C17H15F2N3O5S/c1-10-13(5-7-27-10)28(25,26)22-9-11(8-21(2)17(23)24)14(18)15(22)12-4-3-6-20-16(12)19/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyHUZRKKAZMYAFQS-UHFFFAOYSA-N
XLogP3.08
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid (CID 67399042) is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid is Cc1occc1S(=O)(=O)n1cc(CN(C)C(=O)O)c(F)c1-c1cccnc1F.
What is the InChIKey of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is HUZRKKAZMYAFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O5S/c1-10-13(5-7-27-10)28(25,26)22-9-11(8-21(2)17(23)24)14(18)15(22)12-4-3-6-20-16(12)19/h3-7,9H,8H2,1-2H3,(H,23,24).
What are the key properties of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 411.39 g/mol, XLogP of 3.08, 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-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 67399042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).