2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane

C98H89F16N17O8 — CID 158675392

About 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane

2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane (PubChem CID 158675392) has the molecular formula C98H89F16N17O8 and a molecular weight of 1936.87 g/mol. Its IUPAC name is 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane.

Molecular Properties

• Compound Name: 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane
• PubChem CID: 158675392
• Molecular Formula: C98H89F16N17O8
• Molecular Weight: 1936.87 g/mol
• Exact Mass: 1935.68
• IUPAC Name: 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane
• SMILES: C1CCOC1.C1CCOCC1.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(CC(=O)OC(C)(C)C)c3F)cc(C(F)(F)F)c2)c1.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc(C(F)(F)F)c2)c1.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(N)c3F)cc(C(F)(F)F)c2)c1.Fc1ncccc1-c1ncnc2nc[nH]c12
• InChI: InChI=1S/C35H28F5N7O2.C25H23F5N2O3.C19H14F5N3O.C10H6FN5.C5H10O.C4H8O/c1-20-16-45-47(17-20)24-12-22(11-23(14-24)35(38,39)40)29(48)13-21-7-8-27(36)26(31(21)37)15-28-25(5-4-9-41-28)32-33-34(43-18-42-32)46(19-44-33)30-6-2-3-10-49-30;1-14-12-31-32(13-14)18-8-16(7-17(10-18)25(28,29)30)21(33)9-15-5-6-20(26)19(23(15)27)11-22(34)35-24(2,3)4;1-10-8-26-27(9-10)14-5-12(4-13(7-14)19(22,23)24)16(28)6-11-2-3-15(20)18(25)17(11)21;11-9-6(2-1-3-12-9)7-8-10(15-4-13-7)16-5-14-8;1-2-4-6-5-3-1;1-2-4-5-3-1/h4-5,7-9,11-12,14,16-19,30H,2-3,6,10,13,15H2,1H3;5-8,10,12-13H,9,11H2,1-4H3;2-5,7-9H,6,25H2,1H3;1-5H,(H,13,14,15,16);1-5H2;1-4H2
• InChIKey: IELIHQUMCSXZGF-UHFFFAOYSA-N
• XLogP: 21.21
• TPSA: 308.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.87
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane?

The IUPAC name of 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane (CID 158675392) is 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane.

What is the SMILES notation for 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane?

The canonical SMILES for 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane is C1CCOC1.C1CCOCC1.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(CC(=O)OC(C)(C)C)c3F)cc(C(F)(F)F)c2)c1.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc(C(F)(F)F)c2)c1.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(N)c3F)cc(C(F)(F)F)c2)c1.Fc1ncccc1-c1ncnc2nc[nH]c12.

What is the InChIKey of 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane?

The InChIKey is IELIHQUMCSXZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F5N7O2.C25H23F5N2O3.C19H14F5N3O.C10H6FN5.C5H10O.C4H8O/c1-20-16-45-47(17-20)24-12-22(11-23(14-24)35(38,39)40)29(48)13-21-7-8-27(36)26(31(21)37)15-28-25(5-4-9-41-28)32-33-34(43-18-42-32)46(19-44-33)30-6-2-3-10-49-30;1-14-12-31-32(13-14)18-8-16(7-17(10-18)25(28,29)30)21(33)9-15-5-6-20(26)19(23(15)27)11-22(34)35-24(2,3)4;1-10-8-26-27(9-10)14-5-12(4-13(7-14)19(22,23)24)16(28)6-11-2-3-15(20)18(25)17(11)21;11-9-6(2-1-3-12-9)7-8-10(15-4-13-7)16-5-14-8;1-2-4-6-5-3-1;1-2-4-5-3-1/h4-5,7-9,11-12,14,16-19,30H,2-3,6,10,13,15H2,1H3;5-8,10,12-13H,9,11H2,1-4H3;2-5,7-9H,6,25H2,1H3;1-5H,(H,13,14,15,16);1-5H2;1-4H2.

What are the key properties of 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane?

2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane has a molecular weight of 1936.87 g/mol, XLogP of 21.21, 19 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane is sourced from PubChem (CID 158675392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).