[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one

C58H76F6N14O9Si2 — CID 161101461

About [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one (PubChem CID 161101461) has the molecular formula C58H76F6N14O9Si2 and a molecular weight of 1283.49 g/mol. Its IUPAC name is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one.

Molecular Properties

• Compound Name: [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one
• PubChem CID: 161101461
• Molecular Formula: C58H76F6N14O9Si2
• Molecular Weight: 1283.49 g/mol
• Exact Mass: 1282.54
• IUPAC Name: [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one
• SMILES: C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(N[C@@H]3CN(C4COC4)C[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(N[C@@H]3CNC[C@H]3O)ncnc21.O=C1COC1
• InChI: InChI=1S/C29H38F3N7O4Si.C26H34F3N7O3Si.C3H4O2/c1-44(2,3)7-6-42-16-39-28-25(27(33-15-34-28)35-22-11-37(12-24(22)40)19-13-43-14-19)26(36-39)29(41)38-10-18(31)9-23(38)20-8-17(30)4-5-21(20)32;1-40(2,3)7-6-39-14-36-25-22(24(31-13-32-25)33-19-10-30-11-21(19)37)23(34-36)26(38)35-12-16(28)9-20(35)17-8-15(27)4-5-18(17)29;4-3-1-5-2-3/h4-5,8,15,18-19,22-24,40H,6-7,9-14,16H2,1-3H3,(H,33,34,35);4-5,8,13,16,19-21,30,37H,6-7,9-12,14H2,1-3H3,(H,31,32,33);1-2H2/t18-,22+,23+,24+;16-,19+,20+,21+;/m00./s1
• InChIKey: UIMDQHYGADCRBD-AYTORMTGSA-N
• XLogP: 5.87
• TPSA: 261.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.49
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one?

The IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one (CID 161101461) is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one.

What is the SMILES notation for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one?

The canonical SMILES for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one is C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(N[C@@H]3CN(C4COC4)C[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(N[C@@H]3CNC[C@H]3O)ncnc21.O=C1COC1.

What is the InChIKey of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one?

The InChIKey is UIMDQHYGADCRBD-AYTORMTGSA-N. The full InChI is InChI=1S/C29H38F3N7O4Si.C26H34F3N7O3Si.C3H4O2/c1-44(2,3)7-6-42-16-39-28-25(27(33-15-34-28)35-22-11-37(12-24(22)40)19-13-43-14-19)26(36-39)29(41)38-10-18(31)9-23(38)20-8-17(30)4-5-21(20)32;1-40(2,3)7-6-39-14-36-25-22(24(31-13-32-25)33-19-10-30-11-21(19)37)23(34-36)26(38)35-12-16(28)9-20(35)17-8-15(27)4-5-18(17)29;4-3-1-5-2-3/h4-5,8,15,18-19,22-24,40H,6-7,9-14,16H2,1-3H3,(H,33,34,35);4-5,8,13,16,19-21,30,37H,6-7,9-12,14H2,1-3H3,(H,31,32,33);1-2H2/t18-,22+,23+,24+;16-,19+,20+,21+;/m00./s1.

What are the key properties of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one?

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one has a molecular weight of 1283.49 g/mol, XLogP of 5.87, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;oxetan-3-one is sourced from PubChem (CID 161101461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).