N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H46F2N10O6 — CID 157129017

About N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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 157129017) has the molecular formula C46H46F2N10O6 and a molecular weight of 872.93 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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: 157129017
• Molecular Formula: C46H46F2N10O6
• Molecular Weight: 872.93 g/mol
• Exact Mass: 872.36
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(CCC4CC5(CCN(Cc6ccc(-n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)cc6)CC5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C46H46F2N10O6/c47-40(48)39-34(50-42(60)33-21-49-56-15-12-36(51-41(33)56)55-23-31-18-30(55)25-64-31)24-57(53-39)29-8-5-26(6-9-29)22-54-16-13-46(14-17-54)19-27(20-46)4-7-28-2-1-3-32-38(28)45(63)58(44(32)62)35-10-11-37(59)52-43(35)61/h1-3,5-6,8-9,12,15,21,24,27,30-31,35,40H,4,7,10-11,13-14,16-20,22-23,25H2,(H,50,60)(H,52,59,61)/t30-,31-,35?/m1/s1
• InChIKey: AIVMILYMFWBFPG-UFKOFYMYSA-N
• XLogP: 5.11
• TPSA: 176.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.93
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157129017) is N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(CCC4CC5(CCN(Cc6ccc(-n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)cc6)CC5)C4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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 AIVMILYMFWBFPG-UFKOFYMYSA-N. The full InChI is InChI=1S/C46H46F2N10O6/c47-40(48)39-34(50-42(60)33-21-49-56-15-12-36(51-41(33)56)55-23-31-18-30(55)25-64-31)24-57(53-39)29-8-5-26(6-9-29)22-54-16-13-46(14-17-54)19-27(20-46)4-7-28-2-1-3-32-38(28)45(63)58(44(32)62)35-10-11-37(59)52-43(35)61/h1-3,5-6,8-9,12,15,21,24,27,30-31,35,40H,4,7,10-11,13-14,16-20,22-23,25H2,(H,50,60)(H,52,59,61)/t30-,31-,35?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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 872.93 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]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 157129017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).