[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate

C21H21F2N3O6S — CID 87666262

IUPAC[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cn(S(=O)(=O)c2ccc(C=O)o2)c(-c2cccnc2F)c1F)C(C)(C)C
InChIInChI=1S/C21H21F2N3O6S/c1-21(2,3)18(32-20(28)24-4)14-10-26(33(29,30)15-8-7-12(11-27)31-15)17(16(14)22)13-6-5-9-25-19(13)23/h5-11,18H,1-4H3,(H,24,28)
InChIKeyNHXBLRQLMHASAP-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.91
Rot. Bonds6

About [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate

[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate (PubChem CID 87666262) has the molecular formula C21H21F2N3O6S and a molecular weight of 481.48 g/mol. Its IUPAC name is [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
PubChem CID87666262
Molecular FormulaC21H21F2N3O6S
Molecular Weight481.48 g/mol
Exact Mass481.11
IUPAC Name[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cn(S(=O)(=O)c2ccc(C=O)o2)c(-c2cccnc2F)c1F)C(C)(C)C
InChIInChI=1S/C21H21F2N3O6S/c1-21(2,3)18(32-20(28)24-4)14-10-26(33(29,30)15-8-7-12(11-27)31-15)17(16(14)22)13-6-5-9-25-19(13)23/h5-11,18H,1-4H3,(H,24,28)
InChIKeyNHXBLRQLMHASAP-UHFFFAOYSA-N
XLogP3.91
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The IUPAC name of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate (CID 87666262) is [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate.
What is the SMILES notation for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The canonical SMILES for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate is CNC(=O)OC(c1cn(S(=O)(=O)c2ccc(C=O)o2)c(-c2cccnc2F)c1F)C(C)(C)C.
What is the InChIKey of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The InChIKey is NHXBLRQLMHASAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O6S/c1-21(2,3)18(32-20(28)24-4)14-10-26(33(29,30)15-8-7-12(11-27)31-15)17(16(14)22)13-6-5-9-25-19(13)23/h5-11,18H,1-4H3,(H,24,28).
What are the key properties of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate has a molecular weight of 481.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(5-formylfuran-2-yl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate is sourced from PubChem (CID 87666262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).