3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione

C32H39F5N8O4S — CID 178017366

About 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione

3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione (PubChem CID 178017366) has the molecular formula C32H39F5N8O4S and a molecular weight of 726.77 g/mol. Its IUPAC name is 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione
• PubChem CID: 178017366
• Molecular Formula: C32H39F5N8O4S
• Molecular Weight: 726.77 g/mol
• Exact Mass: 726.27
• IUPAC Name: 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(c2nn(CC(F)(F)F)c3cc(C4CCN(CCCS(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)CC4)ccc23)C(=O)N1
• InChI: InChI=1S/C32H39F5N8O4S/c33-30(34)49-23-17-38-31(39-18-23)40-22-8-13-44(14-9-22)50(48)15-1-10-43-11-6-20(7-12-43)21-2-3-24-26(16-21)45(19-32(35,36)37)42-28(24)25-4-5-27(46)41-29(25)47/h2-3,16-18,20,22,25,30H,1,4-15,19H2,(H,38,39,40)(H,41,46,47)
• InChIKey: WUNMGMCWTJUDIL-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.77
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione (CID 178017366) is 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione is O=C1CCC(c2nn(CC(F)(F)F)c3cc(C4CCN(CCCS(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)CC4)ccc23)C(=O)N1.

What is the InChIKey of 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione?

The InChIKey is WUNMGMCWTJUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F5N8O4S/c33-30(34)49-23-17-38-31(39-18-23)40-22-8-13-44(14-9-22)50(48)15-1-10-43-11-6-20(7-12-43)21-2-3-24-26(16-21)45(19-32(35,36)37)42-28(24)25-4-5-27(46)41-29(25)47/h2-3,16-18,20,22,25,30H,1,4-15,19H2,(H,38,39,40)(H,41,46,47).

What are the key properties of 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione has a molecular weight of 726.77 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178017366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).