N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C41H47F2N13O5 — CID 175623993

About N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175623993) has the molecular formula C41H47F2N13O5 and a molecular weight of 839.91 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175623993
• Molecular Formula: C41H47F2N13O5
• Molecular Weight: 839.91 g/mol
• Exact Mass: 839.38
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CC[C@H](c2[nH]nc3c(NC(=O)CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@@H]%10C[C@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1
• InChI: InChI=1S/C41H47F2N13O5/c42-38(43)37-31(46-41(60)29-17-44-55-11-10-32(47-39(29)55)54-19-26-16-25(54)22-61-26)20-56(51-37)24-6-4-23(5-7-24)18-52-12-14-53(15-13-52)21-34(58)45-30-3-1-2-27-35(49-50-36(27)30)28-8-9-33(57)48-40(28)59/h1-3,10-11,17,20,23-26,28,38H,4-9,12-16,18-19,21-22H2,(H,45,58)(H,46,60)(H,49,50)(H,48,57,59)/t23?,24?,25-,26-,28+/m0/s1
• InChIKey: ISGYMYMJVJTBBC-BYLKVNDGSA-N
• XLogP: 3.48
• TPSA: 200.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.91
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175623993) is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CC[C@H](c2[nH]nc3c(NC(=O)CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@@H]%10C[C@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ISGYMYMJVJTBBC-BYLKVNDGSA-N. The full InChI is InChI=1S/C41H47F2N13O5/c42-38(43)37-31(46-41(60)29-17-44-55-11-10-32(47-39(29)55)54-19-26-16-25(54)22-61-26)20-56(51-37)24-6-4-23(5-7-24)18-52-12-14-53(15-13-52)21-34(58)45-30-3-1-2-27-35(49-50-36(27)30)28-8-9-33(57)48-40(28)59/h1-3,10-11,17,20,23-26,28,38H,4-9,12-16,18-19,21-22H2,(H,45,58)(H,46,60)(H,49,50)(H,48,57,59)/t23?,24?,25-,26-,28+/m0/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 839.91 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175623993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).