tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate

C20H21F2N3O5S — CID 67396113

IUPACtert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cn(S(=O)(=O)c2ccoc2)c(-c2cccnc2F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21F2N3O5S/c1-20(2,3)30-19(26)24(4)10-13-11-25(31(27,28)14-7-9-29-12-14)17(16(13)21)15-6-5-8-23-18(15)22/h5-9,11-12H,10H2,1-4H3
InChIKeyDSSYEYVGQVGUHJ-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 67396113) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID67396113
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Nametert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cn(S(=O)(=O)c2ccoc2)c(-c2cccnc2F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21F2N3O5S/c1-20(2,3)30-19(26)24(4)10-13-11-25(31(27,28)14-7-9-29-12-14)17(16(13)21)15-6-5-8-23-18(15)22/h5-9,11-12H,10H2,1-4H3
InChIKeyDSSYEYVGQVGUHJ-UHFFFAOYSA-N
XLogP4.03
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate (CID 67396113) is tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cn(S(=O)(=O)c2ccoc2)c(-c2cccnc2F)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is DSSYEYVGQVGUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c1-20(2,3)30-19(26)24(4)10-13-11-25(31(27,28)14-7-9-29-12-14)17(16(13)21)15-6-5-8-23-18(15)22/h5-9,11-12H,10H2,1-4H3.
What are the key properties of tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 453.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 67396113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).