N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H51ClF2N10O5 — CID 172879064

About N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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 172879064) has the molecular formula C44H51ClF2N10O5 and a molecular weight of 873.41 g/mol. Its IUPAC name is N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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: 172879064
• Molecular Formula: C44H51ClF2N10O5
• Molecular Weight: 873.41 g/mol
• Exact Mass: 872.37
• IUPAC Name: N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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=C1CCN(c2cc(C(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)C1
• InChI: InChI=1S/C44H51ClF2N10O5/c45-34-6-3-28(19-36(34)54-13-7-31(58)21-38(54)59)43(61)53-17-11-44(12-18-53)9-15-52(16-10-44)23-27-1-4-29(5-2-27)57-25-35(39(51-57)40(46)47)49-42(60)33-22-48-56-14-8-37(50-41(33)56)55-24-32-20-30(55)26-62-32/h3,6,8,14,19,22,25,27,29-30,32,40H,1-2,4-5,7,9-13,15-18,20-21,23-24,26H2,(H,49,60)/t27?,29?,30-,32-/m1/s1
• InChIKey: YMQHLGMFXQNGRL-ZMGDYGHHSA-N
• XLogP: 6.19
• TPSA: 150.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.41
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172879064) is N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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=C1CCN(c2cc(C(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)C1.

What is the InChIKey of N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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 YMQHLGMFXQNGRL-ZMGDYGHHSA-N. The full InChI is InChI=1S/C44H51ClF2N10O5/c45-34-6-3-28(19-36(34)54-13-7-31(58)21-38(54)59)43(61)53-17-11-44(12-18-53)9-15-52(16-10-44)23-27-1-4-29(5-2-27)57-25-35(39(51-57)40(46)47)49-42(60)33-22-48-56-14-8-37(50-41(33)56)55-24-32-20-30(55)26-62-32/h3,6,8,14,19,22,25,27,29-30,32,40H,1-2,4-5,7,9-13,15-18,20-21,23-24,26H2,(H,49,60)/t27?,29?,30-,32-/m1/s1.

What are the key properties of N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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 873.41 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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 172879064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).