tert-butyl 3-[4-(4,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C33H33F2N3O5S — CID 90421177

About tert-butyl 3-[4-(4,5-difluoro-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-(4,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 90421177) has the molecular formula C33H33F2N3O5S and a molecular weight of 621.71 g/mol. Its IUPAC name is tert-butyl 3-[4-(4,5-difluoro-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 Name: tert-butyl 3-[4-(4,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 90421177
• Molecular Formula: C33H33F2N3O5S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.21
• IUPAC Name: tert-butyl 3-[4-(4,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: COc1cc(F)c(F)cc1-c1ccnc2c1cc(C1=CC3CCC(C1)N3C(=O)OC(C)(C)C)n2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C33H33F2N3O5S/c1-19-6-10-23(11-7-19)44(40,41)38-29(20-14-21-8-9-22(15-20)37(21)32(39)43-33(2,3)4)17-26-24(12-13-36-31(26)38)25-16-27(34)28(35)18-30(25)42-5/h6-7,10-14,16-18,21-22H,8-9,15H2,1-5H3
• InChIKey: KGQHRYHNMKCIFV-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4,5-difluoro-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-(4,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 90421177) is tert-butyl 3-[4-(4,5-difluoro-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-(4,5-difluoro-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-(4,5-difluoro-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)c(F)cc1-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-(4,5-difluoro-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 KGQHRYHNMKCIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O5S/c1-19-6-10-23(11-7-19)44(40,41)38-29(20-14-21-8-9-22(15-20)37(21)32(39)43-33(2,3)4)17-26-24(12-13-36-31(26)38)25-16-27(34)28(35)18-30(25)42-5/h6-7,10-14,16-18,21-22H,8-9,15H2,1-5H3.

What are the key properties of tert-butyl 3-[4-(4,5-difluoro-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-(4,5-difluoro-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 621.71 g/mol, XLogP of 7.09, 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-(4,5-difluoro-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 90421177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).