3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C33H42F2N8O5S — CID 178017702

About 3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 178017702) has the molecular formula C33H42F2N8O5S and a molecular weight of 700.81 g/mol. Its IUPAC name is 3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 178017702
• Molecular Formula: C33H42F2N8O5S
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.30
• IUPAC Name: 3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4(CS(=O)(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)CC4)CC3)cc21
• InChI: InChI=1S/C33H42F2N8O5S/c1-41-27-16-22(2-3-25(27)29(40-41)26-4-5-28(44)39-30(26)45)21-6-12-42(13-7-21)19-33(10-11-33)20-49(46,47)43-14-8-23(9-15-43)38-32-36-17-24(18-37-32)48-31(34)35/h2-3,16-18,21,23,26,31H,4-15,19-20H2,1H3,(H,36,37,38)(H,39,44,45)
• InChIKey: AKIXSELRGAXRJB-UHFFFAOYSA-N
• XLogP: 3.35
• 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	3.35
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-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 178017702) is 3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4(CS(=O)(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)CC4)CC3)cc21.

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

The InChIKey is AKIXSELRGAXRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N8O5S/c1-41-27-16-22(2-3-25(27)29(40-41)26-4-5-28(44)39-30(26)45)21-6-12-42(13-7-21)19-33(10-11-33)20-49(46,47)43-14-8-23(9-15-43)38-32-36-17-24(18-37-32)48-31(34)35/h2-3,16-18,21,23,26,31H,4-15,19-20H2,1H3,(H,36,37,38)(H,39,44,45).

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

3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 700.81 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178017702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).