2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

C94H83F8N21O5S — CID 158029206

About 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (PubChem CID 158029206) has the molecular formula C94H83F8N21O5S and a molecular weight of 1770.89 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
• PubChem CID: 158029206
• Molecular Formula: C94H83F8N21O5S
• Molecular Weight: 1770.89 g/mol
• Exact Mass: 1769.65
• IUPAC Name: 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
• SMILES: CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2cc(C(C)(F)F)ccn2)c1.CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1.Cc1ccnc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1ccnc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)n1.Cc1csc(CC(=O)c2cccc(N(C)c3cncnc3)c2)n1
• InChI: InChI=1S/2C20H17F3N4O.C19H17FN4O.C18H16FN5O.C17H16N4OS/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18;1-20(22,23)14-3-4-26-16(7-14)9-19(28)13-5-15(21)8-17(6-13)27(2)18-10-24-12-25-11-18;1-13-3-4-23-16(5-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18;1-12-3-4-22-18(23-12)8-17(25)13-5-14(19)7-15(6-13)24(2)16-9-20-11-21-10-16;1-12-10-23-17(20-12)7-16(22)13-4-3-5-14(6-13)21(2)15-8-18-11-19-9-15/h3-7,9-12H,8H2,1-2H3;3-8,10-12H,9H2,1-2H3;3-8,10-12H,9H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-6,8-11H,7H2,1-2H3
• InChIKey: FGZBYOKDGWTERN-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 307.79 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1770.89
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?

The IUPAC name of 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (CID 158029206) is 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.

What is the SMILES notation for 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?

The canonical SMILES for 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2cc(C(C)(F)F)ccn2)c1.CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1.Cc1ccnc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1ccnc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)n1.Cc1csc(CC(=O)c2cccc(N(C)c3cncnc3)c2)n1.

What is the InChIKey of 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?

The InChIKey is FGZBYOKDGWTERN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17F3N4O.C19H17FN4O.C18H16FN5O.C17H16N4OS/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18;1-20(22,23)14-3-4-26-16(7-14)9-19(28)13-5-15(21)8-17(6-13)27(2)18-10-24-12-25-11-18;1-13-3-4-23-16(5-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18;1-12-3-4-22-18(23-12)8-17(25)13-5-14(19)7-15(6-13)24(2)16-9-20-11-21-10-16;1-12-10-23-17(20-12)7-16(22)13-4-3-5-14(6-13)21(2)15-8-18-11-19-9-15/h3-7,9-12H,8H2,1-2H3;3-8,10-12H,9H2,1-2H3;3-8,10-12H,9H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-6,8-11H,7H2,1-2H3.

What are the key properties of 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?

2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 1770.89 g/mol, XLogP of 18.49, 27 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methylpyrimidin-2-yl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 158029206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).