3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C38H40F4N8O5S — CID 177367705

About 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 177367705) has the molecular formula C38H40F4N8O5S and a molecular weight of 796.85 g/mol. Its IUPAC name is 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 177367705
• Molecular Formula: C38H40F4N8O5S
• Molecular Weight: 796.85 g/mol
• Exact Mass: 796.28
• IUPAC Name: 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC#Cc4cc(S(=O)(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)ccc4C(F)F)CC3)cc21
• InChI: InChI=1S/C38H40F4N8O5S/c1-48-32-20-24(4-6-30(32)34(47-48)31-8-9-33(51)46-36(31)52)23-10-15-49(16-11-23)14-2-3-25-19-28(5-7-29(25)35(39)40)56(53,54)50-17-12-26(13-18-50)45-38-43-21-27(22-44-38)55-37(41)42/h4-7,19-23,26,31,35,37H,8-18H2,1H3,(H,43,44,45)(H,46,51,52)
• InChIKey: BWJYORLUTDOYBU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.85
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 177367705) is 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC#Cc4cc(S(=O)(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)ccc4C(F)F)CC3)cc21.

What is the InChIKey of 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is BWJYORLUTDOYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F4N8O5S/c1-48-32-20-24(4-6-30(32)34(47-48)31-8-9-33(51)46-36(31)52)23-10-15-49(16-11-23)14-2-3-25-19-28(5-7-29(25)35(39)40)56(53,54)50-17-12-26(13-18-50)45-38-43-21-27(22-44-38)55-37(41)42/h4-7,19-23,26,31,35,37H,8-18H2,1H3,(H,43,44,45)(H,46,51,52).

What are the key properties of 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 796.85 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177367705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).