methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate

C53H61F6N11O9Si — CID 157260521

About methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate

methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 157260521) has the molecular formula C53H61F6N11O9Si and a molecular weight of 1138.21 g/mol. Its IUPAC name is methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate
• PubChem CID: 157260521
• Molecular Formula: C53H61F6N11O9Si
• Molecular Weight: 1138.21 g/mol
• Exact Mass: 1137.43
• IUPAC Name: methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate
• SMILES: COC(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3c2C(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)=NC3)C1.COC(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3c2c(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)nn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C29H37F3N6O5Si.C24H24F3N5O4/c1-42-29(41)16-9-21(23(39)10-16)35-26-24-25(36-38(27(24)34-14-33-26)15-43-7-8-44(2,3)4)28(40)37-13-18(31)12-22(37)19-11-17(30)5-6-20(19)32;1-36-24(35)11-4-16(19(33)5-11)31-22-20-17(29-10-30-22)8-28-21(20)23(34)32-9-13(26)7-18(32)14-6-12(25)2-3-15(14)27/h5-6,11,14,16,18,21-23,39H,7-10,12-13,15H2,1-4H3,(H,33,34,35);2-3,6,10-11,13,16,18-19,33H,4-5,7-9H2,1H3,(H,29,30,31)/t16-,18+,21-,22-,23-;11-,13+,16-,18-,19-/m11/s1
• InChIKey: AXJZHLMLXBIYOY-WZVBTEECSA-N
• XLogP: 6.16
• TPSA: 248.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.21
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?

The IUPAC name of methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate (CID 157260521) is methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate.

What is the SMILES notation for methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?

The canonical SMILES for methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3c2C(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)=NC3)C1.COC(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3c2c(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)nn3COCC[Si](C)(C)C)C1.

What is the InChIKey of methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?

The InChIKey is AXJZHLMLXBIYOY-WZVBTEECSA-N. The full InChI is InChI=1S/C29H37F3N6O5Si.C24H24F3N5O4/c1-42-29(41)16-9-21(23(39)10-16)35-26-24-25(36-38(27(24)34-14-33-26)15-43-7-8-44(2,3)4)28(40)37-13-18(31)12-22(37)19-11-17(30)5-6-20(19)32;1-36-24(35)11-4-16(19(33)5-11)31-22-20-17(29-10-30-22)8-28-21(20)23(34)32-9-13(26)7-18(32)14-6-12(25)2-3-15(14)27/h5-6,11,14,16,18,21-23,39H,7-10,12-13,15H2,1-4H3,(H,33,34,35);2-3,6,10-11,13,16,18-19,33H,4-5,7-9H2,1H3,(H,29,30,31)/t16-,18+,21-,22-,23-;11-,13+,16-,18-,19-/m11/s1.

What are the key properties of methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?

methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 1138.21 g/mol, XLogP of 6.16, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 157260521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).