3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C43H54F2N12O4 — CID 166733831

About 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166733831) has the molecular formula C43H54F2N12O4 and a molecular weight of 840.98 g/mol. Its IUPAC name is 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166733831
• Molecular Formula: C43H54F2N12O4
• Molecular Weight: 840.98 g/mol
• Exact Mass: 840.44
• IUPAC Name: 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN(CC1CCC(n2cc(NCc3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)C1CCN(Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C43H54F2N12O4/c1-51(29-12-15-53(16-13-29)22-27-4-3-5-34-39(27)52(2)43(60)57(34)35-10-11-37(58)49-42(35)59)21-26-6-8-30(9-7-26)56-24-33(38(50-56)40(44)45)46-19-28-20-47-55-17-14-36(48-41(28)55)54-23-32-18-31(54)25-61-32/h3-5,14,17,20,24,26,29-32,35,40,46H,6-13,15-16,18-19,21-23,25H2,1-2H3,(H,49,58,59)/t26?,30?,31-,32-,35?/m1/s1
• InChIKey: SDDJYUAYTUHIAR-JNXJPZCLSA-N
• XLogP: 4.41
• TPSA: 152.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.98
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166733831) is 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN(CC1CCC(n2cc(NCc3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)C1CCN(Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.

What is the InChIKey of 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is SDDJYUAYTUHIAR-JNXJPZCLSA-N. The full InChI is InChI=1S/C43H54F2N12O4/c1-51(29-12-15-53(16-13-29)22-27-4-3-5-34-39(27)52(2)43(60)57(34)35-10-11-37(58)49-42(35)59)21-26-6-8-30(9-7-26)56-24-33(38(50-56)40(44)45)46-19-28-20-47-55-17-14-36(48-41(28)55)54-23-32-18-31(54)25-61-32/h3-5,14,17,20,24,26,29-32,35,40,46H,6-13,15-16,18-19,21-23,25H2,1-2H3,(H,49,58,59)/t26?,30?,31-,32-,35?/m1/s1.

What are the key properties of 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 840.98 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166733831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).