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

C21H21F3N4O4S — CID 67177270

IUPACtert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cn(S(=O)(=O)c2cncc(F)c2)c(-c2cccnc2F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H21F3N4O4S/c1-21(2,3)32-20(29)27(4)11-13-12-28(33(30,31)15-8-14(22)9-25-10-15)18(17(13)23)16-6-5-7-26-19(16)24/h5-10,12H,11H2,1-4H3
InChIKeyGHSYNOXQDSUPEM-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.97
Rot. Bonds5

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

tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 67177270) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID67177270
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Nametert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cn(S(=O)(=O)c2cncc(F)c2)c(-c2cccnc2F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H21F3N4O4S/c1-21(2,3)32-20(29)27(4)11-13-12-28(33(30,31)15-8-14(22)9-25-10-15)18(17(13)23)16-6-5-7-26-19(16)24/h5-10,12H,11H2,1-4H3
InChIKeyGHSYNOXQDSUPEM-UHFFFAOYSA-N
XLogP3.97
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.97
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-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate (CID 67177270) is tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cn(S(=O)(=O)c2cncc(F)c2)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-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is GHSYNOXQDSUPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-21(2,3)32-20(29)27(4)11-13-12-28(33(30,31)15-8-14(22)9-25-10-15)18(17(13)23)16-6-5-7-26-19(16)24/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 482.48 g/mol, XLogP of 3.97, 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-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 67177270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).