N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H53F4N13O5 — CID 170379349

About N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170379349) has the molecular formula C45H53F4N13O5 and a molecular weight of 932.00 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170379349
• Molecular Formula: C45H53F4N13O5
• Molecular Weight: 932.00 g/mol
• Exact Mass: 931.42
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN([C@@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CC%10(COC%10)C9)nc78)c(C(F)F)n6)CC5)CC4(F)F)CC3)c21
• InChI: InChI=1S/C45H53F4N13O5/c1-55-38-31(3-2-4-32(38)62(43(55)66)33-9-10-36(63)53-42(33)65)57-15-17-58(18-16-57)34-11-13-56(24-45(34,48)49)20-27-5-7-28(8-6-27)61-21-30(37(54-61)39(46)47)51-41(64)29-19-50-60-14-12-35(52-40(29)60)59-22-44(23-59)25-67-26-44/h2-4,12,14,19,21,27-28,33-34,39H,5-11,13,15-18,20,22-26H2,1H3,(H,51,64)(H,53,63,65)/t27?,28?,33?,34-/m1/s1
• InChIKey: IIISPJZVDIRIEX-UCTRTBNKSA-N
• XLogP: 3.85
• TPSA: 172.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.00
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170379349) is N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN([C@@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CC%10(COC%10)C9)nc78)c(C(F)F)n6)CC5)CC4(F)F)CC3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IIISPJZVDIRIEX-UCTRTBNKSA-N. The full InChI is InChI=1S/C45H53F4N13O5/c1-55-38-31(3-2-4-32(38)62(43(55)66)33-9-10-36(63)53-42(33)65)57-15-17-58(18-16-57)34-11-13-56(24-45(34,48)49)20-27-5-7-28(8-6-27)61-21-30(37(54-61)39(46)47)51-41(64)29-19-50-60-14-12-35(52-40(29)60)59-22-44(23-59)25-67-26-44/h2-4,12,14,19,21,27-28,33-34,39H,5-11,13,15-18,20,22-26H2,1H3,(H,51,64)(H,53,63,65)/t27?,28?,33?,34-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 932.00 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[(4R)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170379349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).