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

C32H42F2N8O4S — CID 178017631

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

3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione (PubChem CID 178017631) has the molecular formula C32H42F2N8O4S and a molecular weight of 672.80 g/mol. Its IUPAC name is 3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 178017631
• Molecular Formula: C32H42F2N8O4S
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.30
• IUPAC Name: 3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1N1CCC(CCCS(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)CC1
• InChI: InChI=1S/C32H42F2N8O4S/c1-20-16-25-27(40(2)39-29(25)24-5-6-28(43)38-30(24)44)17-26(20)41-11-7-21(8-12-41)4-3-15-47(45)42-13-9-22(10-14-42)37-32-35-18-23(19-36-32)46-31(33)34/h16-19,21-22,24,31H,3-15H2,1-2H3,(H,35,36,37)(H,38,43,44)
• InChIKey: GKNMDEUHIKJMSA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	4.03
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-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione (CID 178017631) is 3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione is Cc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1N1CCC(CCCS(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)CC1.

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

The InChIKey is GKNMDEUHIKJMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N8O4S/c1-20-16-25-27(40(2)39-29(25)24-5-6-28(43)38-30(24)44)17-26(20)41-11-7-21(8-12-41)4-3-15-47(45)42-13-9-22(10-14-42)37-32-35-18-23(19-36-32)46-31(33)34/h16-19,21-22,24,31H,3-15H2,1-2H3,(H,35,36,37)(H,38,43,44).

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

3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 672.80 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178017631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).