N-[3-(difluoromethyl)-1-[4-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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

C47H57F2N13O5 — CID 176641104

About N-[3-(difluoromethyl)-1-[4-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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 176641104) has the molecular formula C47H57F2N13O5 and a molecular weight of 922.05 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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: 176641104
• Molecular Formula: C47H57F2N13O5
• Molecular Weight: 922.05 g/mol
• Exact Mass: 921.46
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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: Cc1nn(C2CCC(=O)NC2=O)c2cccc(N3CCN(C[C@@H]4COC5(C4)CN(CC4CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC4)C5)CC3)c12
• InChI: InChI=1S/C47H57F2N13O5/c1-28-41-36(3-2-4-37(41)62(54-28)38-9-10-40(63)53-46(38)65)58-15-13-56(14-16-58)21-30-18-47(67-24-30)26-57(27-47)20-29-5-7-31(8-6-29)61-23-35(42(55-61)43(48)49)51-45(64)34-19-50-60-12-11-39(52-44(34)60)59-22-33-17-32(59)25-66-33/h2-4,11-12,19,23,29-33,38,43H,5-10,13-18,20-22,24-27H2,1H3,(H,51,64)(H,53,63,65)/t29?,30-,31?,32-,33-,38?/m1/s1
• InChIKey: CIVQDPOJLRHDLI-YDJZCVAPSA-N
• XLogP: 4.37
• TPSA: 172.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.05
LogP ≤ 5	4.37
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-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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 176641104) is N-[3-(difluoromethyl)-1-[4-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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 Cc1nn(C2CCC(=O)NC2=O)c2cccc(N3CCN(C[C@@H]4COC5(C4)CN(CC4CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC4)C5)CC3)c12.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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 CIVQDPOJLRHDLI-YDJZCVAPSA-N. The full InChI is InChI=1S/C47H57F2N13O5/c1-28-41-36(3-2-4-37(41)62(54-28)38-9-10-40(63)53-46(38)65)58-15-13-56(14-16-58)21-30-18-47(67-24-30)26-57(27-47)20-29-5-7-31(8-6-29)61-23-35(42(55-61)43(48)49)51-45(64)34-19-50-60-12-11-39(52-44(34)60)59-22-33-17-32(59)25-66-33/h2-4,11-12,19,23,29-33,38,43H,5-10,13-18,20-22,24-27H2,1H3,(H,51,64)(H,53,63,65)/t29?,30-,31?,32-,33-,38?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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 922.05 g/mol, XLogP of 4.37, 11 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-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-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 176641104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).