N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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

C45H51F2N11O6 — CID 157087451

About N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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 157087451) has the molecular formula C45H51F2N11O6 and a molecular weight of 879.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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: 157087451
• Molecular Formula: C45H51F2N11O6
• Molecular Weight: 879.97 g/mol
• Exact Mass: 879.40
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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: C[C@@H](C#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)OC1CCN(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)CC1
• InChI: InChI=1S/C45H51F2N11O6/c1-26(6-9-28-4-3-5-35-40(28)53(2)45(62)58(35)36-12-13-38(59)51-44(36)61)64-31-14-17-54(18-15-31)22-27-7-10-29(11-8-27)57-24-34(39(52-57)41(46)47)49-43(60)33-21-48-56-19-16-37(50-42(33)56)55-23-32-20-30(55)25-63-32/h3-5,16,19,21,24,26-27,29-32,36,41H,7-8,10-15,17-18,20,22-23,25H2,1-2H3,(H,49,60)(H,51,59,61)/t26-,27?,29?,30+,32+,36?/m0/s1
• InChIKey: AEGJGZWWQRBOLX-FKNRQZHVSA-N
• XLogP: 4.38
• TPSA: 175.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.97
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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 157087451) is N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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 C[C@@H](C#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)OC1CCN(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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 AEGJGZWWQRBOLX-FKNRQZHVSA-N. The full InChI is InChI=1S/C45H51F2N11O6/c1-26(6-9-28-4-3-5-35-40(28)53(2)45(62)58(35)36-12-13-38(59)51-44(36)61)64-31-14-17-54(18-15-31)22-27-7-10-29(11-8-27)57-24-34(39(52-57)41(46)47)49-43(60)33-21-48-56-19-16-37(50-42(33)56)55-23-32-20-30(55)25-63-32/h3-5,16,19,21,24,26-27,29-32,36,41H,7-8,10-15,17-18,20,22-23,25H2,1-2H3,(H,49,60)(H,51,59,61)/t26-,27?,29?,30+,32+,36?/m0/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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 879.97 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]but-3-yn-2-yl]oxypiperidin-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 157087451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).