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

C32H32F2N6O5S — CID 171614790

About tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 171614790) has the molecular formula C32H32F2N6O5S and a molecular weight of 650.71 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 171614790
• Molecular Formula: C32H32F2N6O5S
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.21
• IUPAC Name: tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2c(C(F)(F)CO)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc32)cc1
• InChI: InChI=1S/C32H32F2N6O5S/c1-19-5-8-24(9-6-19)46(43,44)40-26(32(33,34)18-41)12-25-28(21(13-35)15-37-29(25)40)20-7-10-27(36-14-20)38-16-22-11-23(17-38)39(22)30(42)45-31(2,3)4/h5-10,12,14-15,22-23,41H,11,16-18H2,1-4H3
• InChIKey: JLVXSMMWTFTREM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 141.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 171614790) is tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is Cc1ccc(S(=O)(=O)n2c(C(F)(F)CO)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc32)cc1.

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

The InChIKey is JLVXSMMWTFTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O5S/c1-19-5-8-24(9-6-19)46(43,44)40-26(32(33,34)18-41)12-25-28(21(13-35)15-37-29(25)40)20-7-10-27(36-14-20)38-16-22-11-23(17-38)39(22)30(42)45-31(2,3)4/h5-10,12,14-15,22-23,41H,11,16-18H2,1-4H3.

What are the key properties of tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-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 650.71 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-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 171614790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).