N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C41H41F2N12O6+ — CID 162470746

About N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 162470746) has the molecular formula C41H41F2N12O6+ and a molecular weight of 835.85 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 162470746
• Molecular Formula: C41H41F2N12O6+
• Molecular Weight: 835.85 g/mol
• Exact Mass: 835.32
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3c(NCC4CCN(Cc5ccc(-n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10CC9CO%10)nc78)c(C(F)F)n6)cc5)CC4)ccc[n+]3C2=O)C(=O)N1
• InChI: InChI=1S/C41H40F2N12O6/c42-36(43)34-30(46-38(57)28-18-45-53-15-11-32(47-37(28)53)52-20-27-16-26(52)22-61-27)21-54(49-34)25-5-3-24(4-6-25)19-50-13-9-23(10-14-50)17-44-29-2-1-12-51-35(29)40(59)55(41(51)60)31-7-8-33(56)48-39(31)58/h1-6,11-12,15,18,21,23,26-27,31,36H,7-10,13-14,16-17,19-20,22H2,(H2-,44,46,48,56,57,58,59)/p+1/t26?,27-,31?/m1/s1
• InChIKey: VUXNGDWYIULRGK-DKBGUDJMSA-O
• XLogP: 2.92
• TPSA: 192.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.85
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 162470746) is N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2C(=O)c3c(NCC4CCN(Cc5ccc(-n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10CC9CO%10)nc78)c(C(F)F)n6)cc5)CC4)ccc[n+]3C2=O)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VUXNGDWYIULRGK-DKBGUDJMSA-O. The full InChI is InChI=1S/C41H40F2N12O6/c42-36(43)34-30(46-38(57)28-18-45-53-15-11-32(47-37(28)53)52-20-27-16-26(52)22-61-27)21-54(49-34)25-5-3-24(4-6-25)19-50-13-9-23(10-14-50)17-44-29-2-1-12-51-35(29)40(59)55(41(51)60)31-7-8-33(56)48-39(31)58/h1-6,11-12,15,18,21,23,26-27,31,36H,7-10,13-14,16-17,19-20,22H2,(H2-,44,46,48,56,57,58,59)/p+1/t26?,27-,31?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 835.85 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoimidazo[1,5-a]pyridin-4-ium-8-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 162470746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).