tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C34H34F2N6O6S — CID 171614872

About tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 171614872) has the molecular formula C34H34F2N6O6S and a molecular weight of 692.75 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 171614872
• Molecular Formula: C34H34F2N6O6S
• Molecular Weight: 692.75 g/mol
• Exact Mass: 692.22
• IUPAC Name: tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CCOC(=O)C(F)(F)c1cc2c(-c3ccc(N4CC5CC(C4)N5C(=O)OC(C)(C)C)nc3)c(C#N)cnc2n1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H34F2N6O6S/c1-6-47-31(43)34(35,36)27-14-26-29(22(15-37)17-39-30(26)42(27)49(45,46)25-10-7-20(2)8-11-25)21-9-12-28(38-16-21)40-18-23-13-24(19-40)41(23)32(44)48-33(3,4)5/h7-12,14,16-17,23-24H,6,13,18-19H2,1-5H3
• InChIKey: LXSILMBGSVQHAF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 147.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.75
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 171614872) is tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CCOC(=O)C(F)(F)c1cc2c(-c3ccc(N4CC5CC(C4)N5C(=O)OC(C)(C)C)nc3)c(C#N)cnc2n1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is LXSILMBGSVQHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O6S/c1-6-47-31(43)34(35,36)27-14-26-29(22(15-37)17-39-30(26)42(27)49(45,46)25-10-7-20(2)8-11-25)21-9-12-28(38-16-21)40-18-23-13-24(19-40)41(23)32(44)48-33(3,4)5/h7-12,14,16-17,23-24H,6,13,18-19H2,1-5H3.

What are the key properties of tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 692.75 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 171614872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).