N-[3-(difluoromethyl)-1-[4-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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

C44H52F4N14O5 — CID 169120180

About N-[3-(difluoromethyl)-1-[4-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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 169120180) has the molecular formula C44H52F4N14O5 and a molecular weight of 932.98 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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: 169120180
• Molecular Formula: C44H52F4N14O5
• Molecular Weight: 932.98 g/mol
• Exact Mass: 932.42
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccnc(N3CCN([C@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4(F)F)CC3)c21
• InChI: InChI=1S/C44H52F4N14O5/c1-55-37-31(62(43(55)66)32-6-7-35(63)53-42(32)65)8-11-49-40(37)58-16-14-57(15-17-58)33-9-12-56(24-44(33,47)48)20-25-2-4-26(5-3-25)61-22-30(36(54-61)38(45)46)51-41(64)29-19-50-60-13-10-34(52-39(29)60)59-21-28-18-27(59)23-67-28/h8,10-11,13,19,22,25-28,32-33,38H,2-7,9,12,14-18,20-21,23-24H2,1H3,(H,51,64)(H,53,63,65)/t25?,26?,27-,28-,32?,33+/m1/s1
• InChIKey: XFSGLINDMHBSOY-XCYUZMPWSA-N
• XLogP: 3.38
• TPSA: 185.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.98
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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 169120180) is N-[3-(difluoromethyl)-1-[4-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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 Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccnc(N3CCN([C@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4(F)F)CC3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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 XFSGLINDMHBSOY-XCYUZMPWSA-N. The full InChI is InChI=1S/C44H52F4N14O5/c1-55-37-31(62(43(55)66)32-6-7-35(63)53-42(32)65)8-11-49-40(37)58-16-14-57(15-17-58)33-9-12-56(24-44(33,47)48)20-25-2-4-26(5-3-25)61-22-30(36(54-61)38(45)46)51-41(64)29-19-50-60-13-10-34(52-39(29)60)59-21-28-18-27(59)23-67-28/h8,10-11,13,19,22,25-28,32-33,38H,2-7,9,12,14-18,20-21,23-24H2,1H3,(H,51,64)(H,53,63,65)/t25?,26?,27-,28-,32?,33+/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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 932.98 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-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 169120180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).