[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane

C53H63F10N11O4Si — CID 158492909

About [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane

[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane (PubChem CID 158492909) has the molecular formula C53H63F10N11O4Si and a molecular weight of 1136.23 g/mol. Its IUPAC name is [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane.

Molecular Properties

• Compound Name: [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane
• PubChem CID: 158492909
• Molecular Formula: C53H63F10N11O4Si
• Molecular Weight: 1136.23 g/mol
• Exact Mass: 1135.47
• IUPAC Name: [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane
• SMILES: C.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.O=C(C1=NCc2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c21)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
• InChI: InChI=1S/C29H37F5N6O2Si.C23H22F5N5O2.CH4/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;24-11-1-2-14(26)13(5-11)17-6-12(25)8-33(17)23(35)20-19-16(7-29-20)30-9-31-22(19)32-15-3-10(21(27)28)4-18(15)34;/h5-6,11,14,16-17,19,22-23,26H,7-10,12-13,15H2,1-4H3,(H,35,36,37);1-2,5,9-10,12,15,17-18,21,34H,3-4,6-8H2,(H,30,31,32);1H4/t16-,17+,19+,22-,23-;10-,12+,15-,17-,18-;/m11./s1
• InChIKey: HIXNYJFRSNGUBH-PVQCHPAOSA-N
• XLogP: 10.26
• TPSA: 175.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.23
LogP ≤ 5	10.26
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-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane?

The IUPAC name of [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane (CID 158492909) is [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane.

What is the SMILES notation for [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane?

The canonical SMILES for [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane is C.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.O=C(C1=NCc2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c21)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F.

What is the InChIKey of [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane?

The InChIKey is HIXNYJFRSNGUBH-PVQCHPAOSA-N. The full InChI is InChI=1S/C29H37F5N6O2Si.C23H22F5N5O2.CH4/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;24-11-1-2-14(26)13(5-11)17-6-12(25)8-33(17)23(35)20-19-16(7-29-20)30-9-31-22(19)32-15-3-10(21(27)28)4-18(15)34;/h5-6,11,14,16-17,19,22-23,26H,7-10,12-13,15H2,1-4H3,(H,35,36,37);1-2,5,9-10,12,15,17-18,21,34H,3-4,6-8H2,(H,30,31,32);1H4/t16-,17+,19+,22-,23-;10-,12+,15-,17-,18-;/m11./s1.

What are the key properties of [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane?

[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane has a molecular weight of 1136.23 g/mol, XLogP of 10.26, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;[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;methane is sourced from PubChem (CID 158492909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).