N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H51F2N11O5 — CID 164596409

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164596409) has the molecular formula C45H51F2N11O5 and a molecular weight of 863.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164596409
• Molecular Formula: C45H51F2N11O5
• Molecular Weight: 863.97 g/mol
• Exact Mass: 863.40
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn(C2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOC9(CC9)C8)nc67)c(C(F)F)n5)CC4)CC3)c12
• InChI: InChI=1S/C45H51F2N11O5/c1-28-39-30(4-2-6-35(39)58(52-28)36-11-12-38(59)51-44(36)61)5-3-22-62-32-13-18-54(19-14-32)25-29-7-9-31(10-8-29)57-26-34(40(53-57)41(46)47)49-43(60)33-24-48-56-20-15-37(50-42(33)56)55-21-23-63-45(27-55)16-17-45/h2,4,6,15,20,24,26,29,31-32,36,41H,7-14,16-19,21-23,25,27H2,1H3,(H,49,60)(H,51,59,61)
• InChIKey: WHEVNVYNJGBKHK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 166.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.97
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164596409) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(C2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOC9(CC9)C8)nc67)c(C(F)F)n5)CC4)CC3)c12.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WHEVNVYNJGBKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F2N11O5/c1-28-39-30(4-2-6-35(39)58(52-28)36-11-12-38(59)51-44(36)61)5-3-22-62-32-13-18-54(19-14-32)25-29-7-9-31(10-8-29)57-26-34(40(53-57)41(46)47)49-43(60)33-24-48-56-20-15-37(50-42(33)56)55-21-23-63-45(27-55)16-17-45/h2,4,6,15,20,24,26,29,31-32,36,41H,7-14,16-19,21-23,25,27H2,1H3,(H,49,60)(H,51,59,61).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 863.97 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164596409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).