[3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C28H27N3O5S — CID 170785217

About [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 170785217) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
• PubChem CID: 170785217
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
• SMILES: CC(C)(C)S(=O)(=O)c1ccc(-c2cc3nccc(-c4cccc(C(=O)N5C[C@H]6C[C@@H]5CO6)c4)c3o2)cn1
• InChI: InChI=1S/C28H27N3O5S/c1-28(2,3)37(33,34)25-8-7-19(14-30-25)24-13-23-26(36-24)22(9-10-29-23)17-5-4-6-18(11-17)27(32)31-15-21-12-20(31)16-35-21/h4-11,13-14,20-21H,12,15-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: QBICIRMLCQNZSW-NHCUHLMSSA-N
• XLogP: 4.74
• TPSA: 102.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?

The IUPAC name of [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 170785217) is [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

What is the SMILES notation for [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?

The canonical SMILES for [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is CC(C)(C)S(=O)(=O)c1ccc(-c2cc3nccc(-c4cccc(C(=O)N5C[C@H]6C[C@@H]5CO6)c4)c3o2)cn1.

What is the InChIKey of [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?

The InChIKey is QBICIRMLCQNZSW-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-28(2,3)37(33,34)25-8-7-19(14-30-25)24-13-23-26(36-24)22(9-10-29-23)17-5-4-6-18(11-17)27(32)31-15-21-12-20(31)16-35-21/h4-11,13-14,20-21H,12,15-16H2,1-3H3/t20-,21-/m1/s1.

What are the key properties of [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?

[3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 517.61 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 170785217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).