tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate

C22H26FN3O4S — CID 130335678

IUPACtert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncc(F)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26FN3O4S/c1-14-18(11-15-7-9-17(10-8-15)31(28,29)25(5)6)20-19(12-16(23)13-24-20)26(14)21(27)30-22(2,3)4/h7-10,12-13H,11H2,1-6H3
InChIKeyNQGNTKNKHVANJB-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 130335678) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID130335678
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Nametert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncc(F)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26FN3O4S/c1-14-18(11-15-7-9-17(10-8-15)31(28,29)25(5)6)20-19(12-16(23)13-24-20)26(14)21(27)30-22(2,3)4/h7-10,12-13H,11H2,1-6H3
InChIKeyNQGNTKNKHVANJB-UHFFFAOYSA-N
XLogP4.11
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate (CID 130335678) is tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate is Cc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncc(F)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is NQGNTKNKHVANJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-14-18(11-15-7-9-17(10-8-15)31(28,29)25(5)6)20-19(12-16(23)13-24-20)26(14)21(27)30-22(2,3)4/h7-10,12-13H,11H2,1-6H3.
What are the key properties of tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 130335678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).