deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid

C44H66F3N11O11S2Si2 — CID 159489574

About deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid

deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (PubChem CID 159489574) has the molecular formula C44H66F3N11O11S2Si2 and a molecular weight of 1103.38 g/mol. Its IUPAC name is deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
• PubChem CID: 159489574
• Molecular Formula: C44H66F3N11O11S2Si2
• Molecular Weight: 1103.38 g/mol
• Exact Mass: 1102.39
• IUPAC Name: deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1nc(C(=O)NCc2cc(F)ccc2F)c2c(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)ncnc21.[2H]CF
• InChI: InChI=1S/C25H34F2N6O5SSi.C18H29N5O6SSi.CH3F/c1-39(36,37)17-10-19(20(34)11-17)31-23-21-22(25(35)28-12-15-9-16(26)5-6-18(15)27)32-33(24(21)30-13-29-23)14-38-7-8-40(2,3)4;1-30(27,28)11-7-12(13(24)8-11)21-16-14-15(18(25)26)22-23(17(14)20-9-19-16)10-29-5-6-31(2,3)4;1-2/h5-6,9,13,17,19-20,34H,7-8,10-12,14H2,1-4H3,(H,28,35)(H,29,30,31);9,11-13,24H,5-8,10H2,1-4H3,(H,25,26)(H,19,20,21);1H3/t17-,19?,20-;11-,12?,13-;/m11./s1/i;;1D
• InChIKey: LXZZAQJSCWSABZ-LBKIQFPASA-N
• XLogP: 4.47
• TPSA: 304.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.38
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?

The IUPAC name of deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (CID 159489574) is deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

What is the SMILES notation for deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?

The canonical SMILES for deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)NCc2cc(F)ccc2F)c2c(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)ncnc21.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?

The InChIKey is LXZZAQJSCWSABZ-LBKIQFPASA-N. The full InChI is InChI=1S/C25H34F2N6O5SSi.C18H29N5O6SSi.CH3F/c1-39(36,37)17-10-19(20(34)11-17)31-23-21-22(25(35)28-12-15-9-16(26)5-6-18(15)27)32-33(24(21)30-13-29-23)14-38-7-8-40(2,3)4;1-30(27,28)11-7-12(13(24)8-11)21-16-14-15(18(25)26)22-23(17(14)20-9-19-16)10-29-5-6-31(2,3)4;1-2/h5-6,9,13,17,19-20,34H,7-8,10-12,14H2,1-4H3,(H,28,35)(H,29,30,31);9,11-13,24H,5-8,10H2,1-4H3,(H,25,26)(H,19,20,21);1H3/t17-,19?,20-;11-,12?,13-;/m11./s1/i;;1D.

What are the key properties of deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?

deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 1103.38 g/mol, XLogP of 4.47, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 159489574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).