3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione

C34H44F2N8O6S — CID 178017549

IUPAC3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione
SMILESCc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1C1CC2COCC(C1)N2CCCS(=O)(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C34H44F2N8O6S/c1-20-12-28-29(42(2)41-31(28)26-4-5-30(45)40-32(26)46)15-27(20)21-13-23-18-49-19-24(14-21)44(23)8-3-11-51(47,48)43-9-6-22(7-10-43)39-34-37-16-25(17-38-34)50-33(35)36/h12,15-17,21-24,26,33H,3-11,13-14,18-19H2,1-2H3,(H,37,38,39)(H,40,45,46)
InChIKeyUXDCVCIMEQAGAQ-UHFFFAOYSA-N
MW730.84 g/mol
LogP3.04
Rot. Bonds11

About 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione

3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione (PubChem CID 178017549) has the molecular formula C34H44F2N8O6S and a molecular weight of 730.84 g/mol. Its IUPAC name is 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione
PubChem CID178017549
Molecular FormulaC34H44F2N8O6S
Molecular Weight730.84 g/mol
Exact Mass730.31
IUPAC Name3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione
SMILESCc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1C1CC2COCC(C1)N2CCCS(=O)(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C34H44F2N8O6S/c1-20-12-28-29(42(2)41-31(28)26-4-5-30(45)40-32(26)46)15-27(20)21-13-23-18-49-19-24(14-21)44(23)8-3-11-51(47,48)43-9-6-22(7-10-43)39-34-37-16-25(17-38-34)50-33(35)36/h12,15-17,21-24,26,33H,3-11,13-14,18-19H2,1-2H3,(H,37,38,39)(H,40,45,46)
InChIKeyUXDCVCIMEQAGAQ-UHFFFAOYSA-N
XLogP3.04
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.84
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione (CID 178017549) is 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione is Cc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1C1CC2COCC(C1)N2CCCS(=O)(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1.
What is the InChIKey of 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is UXDCVCIMEQAGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N8O6S/c1-20-12-28-29(42(2)41-31(28)26-4-5-30(45)40-32(26)46)15-27(20)21-13-23-18-49-19-24(14-21)44(23)8-3-11-51(47,48)43-9-6-22(7-10-43)39-34-37-16-25(17-38-34)50-33(35)36/h12,15-17,21-24,26,33H,3-11,13-14,18-19H2,1-2H3,(H,37,38,39)(H,40,45,46).
What are the key properties of 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione?
3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 730.84 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[9-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178017549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).