N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H53F2N13O5 — CID 176575213

About N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 176575213) has the molecular formula C44H53F2N13O5 and a molecular weight of 881.99 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 176575213
• Molecular Formula: C44H53F2N13O5
• Molecular Weight: 881.99 g/mol
• Exact Mass: 881.43
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn(C2CCC(=O)NC2=O)c2cccc(N3CC(O)(CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c12
• InChI: InChI=1S/C44H53F2N13O5/c1-26-38-33(3-2-4-34(38)59(51-26)35-9-10-37(60)50-43(35)62)55-24-44(63,25-55)23-54-15-13-53(14-16-54)19-27-5-7-28(8-6-27)58-21-32(39(52-58)40(45)46)48-42(61)31-18-47-57-12-11-36(49-41(31)57)56-20-30-17-29(56)22-64-30/h2-4,11-12,18,21,27-30,35,40,63H,5-10,13-17,19-20,22-25H2,1H3,(H,48,61)(H,50,60,62)/t27?,28?,29-,30-,35?/m1/s1
• InChIKey: NMDBHAKZRPQFGQ-KWNYBQGTSA-N
• XLogP: 3.33
• TPSA: 183.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.99
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 176575213) is N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(C2CCC(=O)NC2=O)c2cccc(N3CC(O)(CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c12.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NMDBHAKZRPQFGQ-KWNYBQGTSA-N. The full InChI is InChI=1S/C44H53F2N13O5/c1-26-38-33(3-2-4-34(38)59(51-26)35-9-10-37(60)50-43(35)62)55-24-44(63,25-55)23-54-15-13-53(14-16-54)19-27-5-7-28(8-6-27)58-21-32(39(52-58)40(45)46)48-42(61)31-18-47-57-12-11-36(49-41(31)57)56-20-30-17-29(56)22-64-30/h2-4,11-12,18,21,27-30,35,40,63H,5-10,13-17,19-20,22-25H2,1H3,(H,48,61)(H,50,60,62)/t27?,28?,29-,30-,35?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 881.99 g/mol, XLogP of 3.33, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 176575213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).