tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C33H34FN3O5S — CID 90420730

IUPACtert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCOc1cc(F)ccc1-c1ccnc2c1cc(C1=CC3CCC(C1)N3C(=O)OC(C)(C)C)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H34FN3O5S/c1-20-6-11-25(12-7-20)43(39,40)37-29(21-16-23-9-10-24(17-21)36(23)32(38)42-33(2,3)4)19-28-26(14-15-35-31(28)37)27-13-8-22(34)18-30(27)41-5/h6-8,11-16,18-19,23-24H,9-10,17H2,1-5H3
InChIKeyUZGNVBIZCIREBD-UHFFFAOYSA-N
MW603.72 g/mol
LogP6.95
Rot. Bonds5

About tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 90420730) has the molecular formula C33H34FN3O5S and a molecular weight of 603.72 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID90420730
Molecular FormulaC33H34FN3O5S
Molecular Weight603.72 g/mol
Exact Mass603.22
IUPAC Nametert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCOc1cc(F)ccc1-c1ccnc2c1cc(C1=CC3CCC(C1)N3C(=O)OC(C)(C)C)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H34FN3O5S/c1-20-6-11-25(12-7-20)43(39,40)37-29(21-16-23-9-10-24(17-21)36(23)32(38)42-33(2,3)4)19-28-26(14-15-35-31(28)37)27-13-8-22(34)18-30(27)41-5/h6-8,11-16,18-19,23-24H,9-10,17H2,1-5H3
InChIKeyUZGNVBIZCIREBD-UHFFFAOYSA-N
XLogP6.95
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 90420730) is tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is COc1cc(F)ccc1-c1ccnc2c1cc(C1=CC3CCC(C1)N3C(=O)OC(C)(C)C)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is UZGNVBIZCIREBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O5S/c1-20-6-11-25(12-7-20)43(39,40)37-29(21-16-23-9-10-24(17-21)36(23)32(38)42-33(2,3)4)19-28-26(14-15-35-31(28)37)27-13-8-22(34)18-30(27)41-5/h6-8,11-16,18-19,23-24H,9-10,17H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 90420730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).