tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate

C24H24F2N2O4S — CID 177345417

IUPACtert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccccc3F)n2S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C24H24F2N2O4S/c1-24(2,3)32-23(29)27-12-11-21-16(15-27)13-22(19-9-4-5-10-20(19)26)28(21)33(30,31)18-8-6-7-17(25)14-18/h4-10,13-14H,11-12,15H2,1-3H3
InChIKeySEAZXPPWXVEMMM-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 177345417) has the molecular formula C24H24F2N2O4S and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID177345417
Molecular FormulaC24H24F2N2O4S
Molecular Weight474.53 g/mol
Exact Mass474.14
IUPAC Nametert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccccc3F)n2S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C24H24F2N2O4S/c1-24(2,3)32-23(29)27-12-11-21-16(15-27)13-22(19-9-4-5-10-20(19)26)28(21)33(30,31)18-8-6-7-17(25)14-18/h4-10,13-14H,11-12,15H2,1-3H3
InChIKeySEAZXPPWXVEMMM-UHFFFAOYSA-N
XLogP4.96
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate (CID 177345417) is tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3ccccc3F)n2S(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is SEAZXPPWXVEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4S/c1-24(2,3)32-23(29)27-12-11-21-16(15-27)13-22(19-9-4-5-10-20(19)26)28(21)33(30,31)18-8-6-7-17(25)14-18/h4-10,13-14H,11-12,15H2,1-3H3.
What are the key properties of tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 177345417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).