[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride

C57H78ClF6N13O8Si2 — CID 159235204

About [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride (PubChem CID 159235204) has the molecular formula C57H78ClF6N13O8Si2 and a molecular weight of 1278.95 g/mol. Its IUPAC name is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride
• PubChem CID: 159235204
• Molecular Formula: C57H78ClF6N13O8Si2
• Molecular Weight: 1278.95 g/mol
• Exact Mass: 1277.52
• IUPAC Name: [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride
• SMILES: CCOC(C)=O.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(N[C@@H]3CCC[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.Cl
• InChI: InChI=1S/C27H35F3N6O3Si.C26H34F3N7O3Si.C4H8O2.ClH/c1-40(2,3)10-9-39-15-36-26-23(25(31-14-32-26)33-20-5-4-6-22(20)37)24(34-36)27(38)35-13-17(29)12-21(35)18-11-16(28)7-8-19(18)30;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;1-3-6-4(2)5;/h7-8,11,14,17,20-22,37H,4-6,9-10,12-13,15H2,1-3H3,(H,31,32,33);4-5,8,13,16,19-21,30,37H,6-7,9-12,14H2,1-3H3,(H,31,32,33);3H2,1-2H3;1H/t17-,20+,21+,22+;16-,19+,20+,21+;;/m00../s1
• InChIKey: ZHSVNUBPGAWNSJ-YHRDATMASA-N
• XLogP: 8.75
• TPSA: 249.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.95
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride?

The IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride (CID 159235204) is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride.

What is the SMILES notation for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride?

The canonical SMILES for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride is CCOC(C)=O.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(N[C@@H]3CCC[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.Cl.

What is the InChIKey of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride?

The InChIKey is ZHSVNUBPGAWNSJ-YHRDATMASA-N. The full InChI is InChI=1S/C27H35F3N6O3Si.C26H34F3N7O3Si.C4H8O2.ClH/c1-40(2,3)10-9-39-15-36-26-23(25(31-14-32-26)33-20-5-4-6-22(20)37)24(34-36)27(38)35-13-17(29)12-21(35)18-11-16(28)7-8-19(18)30;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;1-3-6-4(2)5;/h7-8,11,14,17,20-22,37H,4-6,9-10,12-13,15H2,1-3H3,(H,31,32,33);4-5,8,13,16,19-21,30,37H,6-7,9-12,14H2,1-3H3,(H,31,32,33);3H2,1-2H3;1H/t17-,20+,21+,22+;16-,19+,20+,21+;;/m00../s1.

What are the key properties of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride?

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride has a molecular weight of 1278.95 g/mol, XLogP of 8.75, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]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;ethyl acetate;hydrochloride is sourced from PubChem (CID 159235204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).