[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid

C45H57ClF6N10O6Si2 — CID 157067408

About [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid

[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid (PubChem CID 157067408) has the molecular formula C45H57ClF6N10O6Si2 and a molecular weight of 1039.63 g/mol. Its IUPAC name is [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid
• PubChem CID: 157067408
• Molecular Formula: C45H57ClF6N10O6Si2
• Molecular Weight: 1039.63 g/mol
• Exact Mass: 1038.36
• IUPAC Name: [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid
• SMILES: C.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(Cl)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(=O)[nH]cnc21.Fc1ccc(F)c([C@H]2C[C@H](F)CN2)c1
• InChI: InChI=1S/C22H25ClF3N5O2Si.C12H18N4O4Si.C10H10F3N.CH4/c1-34(2,3)7-6-33-12-31-21-18(20(23)27-11-28-21)19(29-31)22(32)30-10-14(25)9-17(30)15-8-13(24)4-5-16(15)26;1-21(2,3)5-4-20-7-16-10-8(9(15-16)12(18)19)11(17)14-6-13-10;11-6-1-2-9(13)8(3-6)10-4-7(12)5-14-10;/h4-5,8,11,14,17H,6-7,9-10,12H2,1-3H3;6H,4-5,7H2,1-3H3,(H,18,19)(H,13,14,17);1-3,7,10,14H,4-5H2;1H4/t14-,17+;;7-,10+;/m0.0./s1
• InChIKey: ACAPAVJPVIAEIS-SZWLVTBASA-N
• XLogP: 9.10
• TPSA: 195.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.63
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid?

The IUPAC name of [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid (CID 157067408) is [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid.

What is the SMILES notation for [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid?

The canonical SMILES for [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid is C.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(Cl)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(=O)[nH]cnc21.Fc1ccc(F)c([C@H]2C[C@H](F)CN2)c1.

What is the InChIKey of [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid?

The InChIKey is ACAPAVJPVIAEIS-SZWLVTBASA-N. The full InChI is InChI=1S/C22H25ClF3N5O2Si.C12H18N4O4Si.C10H10F3N.CH4/c1-34(2,3)7-6-33-12-31-21-18(20(23)27-11-28-21)19(29-31)22(32)30-10-14(25)9-17(30)15-8-13(24)4-5-16(15)26;1-21(2,3)5-4-20-7-16-10-8(9(15-16)12(18)19)11(17)14-6-13-10;11-6-1-2-9(13)8(3-6)10-4-7(12)5-14-10;/h4-5,8,11,14,17H,6-7,9-10,12H2,1-3H3;6H,4-5,7H2,1-3H3,(H,18,19)(H,13,14,17);1-3,7,10,14H,4-5H2;1H4/t14-,17+;;7-,10+;/m0.0./s1.

What are the key properties of [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid?

[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 1039.63 g/mol, XLogP of 9.10, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;methane;4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 157067408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).