N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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

C46H51F2N11O6 — CID 166733749

About N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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 166733749) has the molecular formula C46H51F2N11O6 and a molecular weight of 891.98 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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: 166733749
• Molecular Formula: C46H51F2N11O6
• Molecular Weight: 891.98 g/mol
• Exact Mass: 891.40
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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: CCC(=O)NC(=O)C(C)N1C(=O)c2cccc(NCCc3ccc(CNCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)cc3)c2C1=O
• InChI: InChI=1S/C46H51F2N11O6/c1-3-38(60)54-43(61)26(2)59-45(63)33-5-4-6-35(39(33)46(59)64)50-17-15-27-7-9-28(10-8-27)20-49-21-29-11-13-30(14-12-29)58-24-36(40(55-58)41(47)48)52-44(62)34-22-51-57-18-16-37(53-42(34)57)56-23-32-19-31(56)25-65-32/h4-10,16,18,22,24,26,29-32,41,49-50H,3,11-15,17,19-21,23,25H2,1-2H3,(H,52,62)(H,54,60,61)/t26?,29?,30?,31-,32-/m1/s1
• InChIKey: VVLMNFZZWPFFQZ-LXFICKCDSA-N
• XLogP: 5.31
• TPSA: 197.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.98
LogP ≤ 5	5.31
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-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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 166733749) is N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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 CCC(=O)NC(=O)C(C)N1C(=O)c2cccc(NCCc3ccc(CNCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)cc3)c2C1=O.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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 VVLMNFZZWPFFQZ-LXFICKCDSA-N. The full InChI is InChI=1S/C46H51F2N11O6/c1-3-38(60)54-43(61)26(2)59-45(63)33-5-4-6-35(39(33)46(59)64)50-17-15-27-7-9-28(10-8-27)20-49-21-29-11-13-30(14-12-29)58-24-36(40(55-58)41(47)48)52-44(62)34-22-51-57-18-16-37(53-42(34)57)56-23-32-19-31(56)25-65-32/h4-10,16,18,22,24,26,29-32,41,49-50H,3,11-15,17,19-21,23,25H2,1-2H3,(H,52,62)(H,54,60,61)/t26?,29?,30?,31-,32-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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 891.98 g/mol, XLogP of 5.31, 16 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-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]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 166733749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).