N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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

C45H55F2N11O7 — CID 166733967

About N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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 166733967) has the molecular formula C45H55F2N11O7 and a molecular weight of 900.00 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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: 166733967
• Molecular Formula: C45H55F2N11O7
• Molecular Weight: 900.00 g/mol
• Exact Mass: 899.43
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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](CCNc1cccc2c1C(O)N(C1CCC(=O)NC1=O)C2=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/C45H55F2N11O7/c1-25(11-15-48-33-4-2-3-31-38(33)45(63)58(44(31)62)35-9-10-37(59)52-43(35)61)65-29-12-16-54(17-13-29)21-26-5-7-27(8-6-26)57-23-34(39(53-57)40(46)47)50-42(60)32-20-49-56-18-14-36(51-41(32)56)55-22-30-19-28(55)24-64-30/h2-4,14,18,20,23,25-30,35,40,45,48,63H,5-13,15-17,19,21-22,24H2,1H3,(H,50,60)(H,52,59,61)/t25-,26?,27?,28+,30+,35?,45?/m0/s1
• InChIKey: FFFQROYURJPMSU-QCWLICKMSA-N
• XLogP: 4.45
• TPSA: 200.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.00
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
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 N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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 166733967) is N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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](CCNc1cccc2c1C(O)N(C1CCC(=O)NC1=O)C2=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-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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 FFFQROYURJPMSU-QCWLICKMSA-N. The full InChI is InChI=1S/C45H55F2N11O7/c1-25(11-15-48-33-4-2-3-31-38(33)45(63)58(44(31)62)35-9-10-37(59)52-43(35)61)65-29-12-16-54(17-13-29)21-26-5-7-27(8-6-26)57-23-34(39(53-57)40(46)47)50-42(60)32-20-49-56-18-14-36(51-41(32)56)55-22-30-19-28(55)24-64-30/h2-4,14,18,20,23,25-30,35,40,45,48,63H,5-13,15-17,19,21-22,24H2,1H3,(H,50,60)(H,52,59,61)/t25-,26?,27?,28+,30+,35?,45?/m0/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[(2S)-4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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 900.00 g/mol, XLogP of 4.45, 14 rotatable bonds, 4 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-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butan-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 166733967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).