[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone

C58H75ClF10N12O4Si2 — CID 158917853

About [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone

[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone (PubChem CID 158917853) has the molecular formula C58H75ClF10N12O4Si2 and a molecular weight of 1285.92 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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone.

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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
• PubChem CID: 158917853
• Molecular Formula: C58H75ClF10N12O4Si2
• Molecular Weight: 1285.92 g/mol
• Exact Mass: 1284.51
• 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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
• SMILES: C[C@@H]1C[C@H](C(F)F)C[C@H]1N.C[C@@H]1C[C@H](C(F)F)C[C@H]1Nc1ncnc2c1c(C(=O)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F)nn2COCC[Si](C)(C)C.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(Cl)ncnc21
• InChI: InChI=1S/C29H37F5N6O2Si.C22H25ClF3N5O2Si.C7H13F2N/c1-16-9-17(26(33)34)10-22(16)37-27-24-25(38-40(28(24)36-14-35-27)15-42-7-8-43(2,3)4)29(41)39-13-19(31)12-23(39)20-11-18(30)5-6-21(20)32;1-34(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;1-4-2-5(7(8)9)3-6(4)10/h5-6,11,14,16-17,19,22-23,26H,7-10,12-13,15H2,1-4H3,(H,35,36,37);4-5,8,11,14,17H,6-7,9-10,12H2,1-3H3;4-7H,2-3,10H2,1H3/t16-,17+,19+,22-,23-;14-,17+;4-,5+,6-/m101/s1
• InChIKey: JHLOFLFPNSIZKA-NOWRHTLXSA-N
• XLogP: 13.05
• TPSA: 184.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.92
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?

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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone (CID 158917853) is [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone.

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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?

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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone is C[C@@H]1C[C@H](C(F)F)C[C@H]1N.C[C@@H]1C[C@H](C(F)F)C[C@H]1Nc1ncnc2c1c(C(=O)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F)nn2COCC[Si](C)(C)C.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(Cl)ncnc21.

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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?

The InChIKey is JHLOFLFPNSIZKA-NOWRHTLXSA-N. The full InChI is InChI=1S/C29H37F5N6O2Si.C22H25ClF3N5O2Si.C7H13F2N/c1-16-9-17(26(33)34)10-22(16)37-27-24-25(38-40(28(24)36-14-35-27)15-42-7-8-43(2,3)4)29(41)39-13-19(31)12-23(39)20-11-18(30)5-6-21(20)32;1-34(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;1-4-2-5(7(8)9)3-6(4)10/h5-6,11,14,16-17,19,22-23,26H,7-10,12-13,15H2,1-4H3,(H,35,36,37);4-5,8,11,14,17H,6-7,9-10,12H2,1-3H3;4-7H,2-3,10H2,1H3/t16-,17+,19+,22-,23-;14-,17+;4-,5+,6-/m101/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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?

[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone has a molecular weight of 1285.92 g/mol, XLogP of 13.05, 18 rotatable bonds, 2 hydrogen bond donors, and 14 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;(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentan-1-amine;[4-[[(1R,2R,4S)-4-(difluoromethyl)-2-methylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 158917853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).