1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone

C₄₃H₄₅F₅N₁₂O₂ — CID 169121257

About 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone

1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone (PubChem CID 169121257) has the molecular formula C₄₃H₄₅F₅N₁₂O₂ and a molecular weight of 856.90 g/mol. Its IUPAC name is 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone.

Molecular Properties

• Compound Name: 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone
• PubChem CID: 169121257
• Molecular Formula: C₄₃H₄₅F₅N₁₂O₂
• Molecular Weight: 856.90 g/mol
• Exact Mass: 856.37
• IUPAC Name: 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone
• SMILES: C=C([C@@H]1CC(C)CN1c1nc(N2C3CC2CN(C(=O)C(F)F)C3)nc2c1cnn2-c1ccc(F)cc1F)N(C)C[C@@H](Cn1c(C)nc2cc(F)cc(-c3ccncn3)c21)OCC
• InChI: InChI=1S/C43H45F5N12O2/c1-6-62-30(21-57-25(4)52-35-14-27(45)12-31(38(35)57)34-9-10-49-22-50-34)20-55(5)24(3)37-11-23(2)17-58(37)40-32-16-51-60(36-8-7-26(44)13-33(36)46)41(32)54-43(53-40)59-28-15-29(59)19-56(18-28)42(61)39(47)48/h7-10,12-14,16,22-23,28-30,37,39H,3,6,11,15,17-21H2,1-2,4-5H3/t23?,28?,29?,30-,37-/m0/s1
• InChIKey: MQTPETVABDKNDM-CVECZNDRSA-N
• XLogP: 6.17
• TPSA: 126.46 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.90
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone?

The IUPAC name of 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone (CID 169121257) is 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone.

What is the SMILES notation for 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone?

The canonical SMILES for 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone is C=C([C@@H]1CC(C)CN1c1nc(N2C3CC2CN(C(=O)C(F)F)C3)nc2c1cnn2-c1ccc(F)cc1F)N(C)C[C@@H](Cn1c(C)nc2cc(F)cc(-c3ccncn3)c21)OCC.

What is the InChIKey of 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone?

The InChIKey is MQTPETVABDKNDM-CVECZNDRSA-N. The full InChI is InChI=1S/C43H45F5N12O2/c1-6-62-30(21-57-25(4)52-35-14-27(45)12-31(38(35)57)34-9-10-49-22-50-34)20-55(5)24(3)37-11-23(2)17-58(37)40-32-16-51-60(36-8-7-26(44)13-33(36)46)41(32)54-43(53-40)59-28-15-29(59)19-56(18-28)42(61)39(47)48/h7-10,12-14,16,22-23,28-30,37,39H,3,6,11,15,17-21H2,1-2,4-5H3/t23?,28?,29?,30-,37-/m0/s1.

What are the key properties of 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone?

1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone has a molecular weight of 856.90 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone is sourced from PubChem (CID 169121257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169121257 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.