3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C33H42F2N8O5S — CID 178017451

About 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 178017451) has the molecular formula C33H42F2N8O5S and a molecular weight of 700.81 g/mol. Its IUPAC name is 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 178017451
• Molecular Formula: C33H42F2N8O5S
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.30
• IUPAC Name: 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3C4CCC3CN(CCCS(=O)(=O)N3CCC(Nc5ncc(OC(F)F)cn5)CC3)C4)cc21
• InChI: InChI=1S/C33H42F2N8O5S/c1-41-27-15-20(5-6-25(27)30(40-41)26-7-8-28(44)39-31(26)45)29-21-3-4-22(29)19-42(18-21)11-2-14-49(46,47)43-12-9-23(10-13-43)38-33-36-16-24(17-37-33)48-32(34)35/h5-6,15-17,21-23,26,29,32H,2-4,7-14,18-19H2,1H3,(H,36,37,38)(H,39,44,45)
• InChIKey: BTISISHFKQKAJW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 178017451) is 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3C4CCC3CN(CCCS(=O)(=O)N3CCC(Nc5ncc(OC(F)F)cn5)CC3)C4)cc21.

What is the InChIKey of 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is BTISISHFKQKAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N8O5S/c1-41-27-15-20(5-6-25(27)30(40-41)26-7-8-28(44)39-31(26)45)29-21-3-4-22(29)19-42(18-21)11-2-14-49(46,47)43-12-9-23(10-13-43)38-33-36-16-24(17-37-33)48-32(34)35/h5-6,15-17,21-23,26,29,32H,2-4,7-14,18-19H2,1H3,(H,36,37,38)(H,39,44,45).

What are the key properties of 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 700.81 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178017451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).