2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone)

C97H92F2N20O10 — CID 162224832

About 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone)

2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone) (PubChem CID 162224832) has the molecular formula C97H92F2N20O10 and a molecular weight of 1735.93 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone).

Molecular Properties

• Compound Name: 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone)
• PubChem CID: 162224832
• Molecular Formula: C97H92F2N20O10
• Molecular Weight: 1735.93 g/mol
• Exact Mass: 1734.73
• IUPAC Name: 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone)
• SMILES: CCc1cc(Oc2cncnc2)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)n1.CCc1cc(Oc2cncnc2)cc(C(=O)Cc2ccc(C)cn2)n1.CCc1cc(Oc2cncnc2)cc(C(=O)Cc2ccc(C)cn2)n1.CCc1cc(Oc2cncnc2)cc(C(=O)Cc2ccc(C)cn2)n1.CCc1cccc(CC(=O)c2cc(Oc3cncnc3)cc(CC)n2)n1
• InChI: InChI=1S/C20H18F2N4O2.C20H20N4O2.3C19H18N4O2/c1-3-14-6-16(28-17-10-23-12-24-11-17)8-18(26-14)19(27)7-15-5-4-13(9-25-15)20(2,21)22;1-3-14-6-5-7-16(23-14)9-20(25)19-10-17(8-15(4-2)24-19)26-18-11-21-13-22-12-18;3*1-3-14-6-16(25-17-10-20-12-21-11-17)8-18(23-14)19(24)7-15-5-4-13(2)9-22-15/h4-6,8-12H,3,7H2,1-2H3;5-8,10-13H,3-4,9H2,1-2H3;3*4-6,8-12H,3,7H2,1-2H3
• InChIKey: ZUPNPCCVMMYDEJ-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 389.30 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.93
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone)?

The IUPAC name of 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone) (CID 162224832) is 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone).

What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone)?

The canonical SMILES for 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone) is CCc1cc(Oc2cncnc2)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)n1.CCc1cc(Oc2cncnc2)cc(C(=O)Cc2ccc(C)cn2)n1.CCc1cc(Oc2cncnc2)cc(C(=O)Cc2ccc(C)cn2)n1.CCc1cc(Oc2cncnc2)cc(C(=O)Cc2ccc(C)cn2)n1.CCc1cccc(CC(=O)c2cc(Oc3cncnc3)cc(CC)n2)n1.

What is the InChIKey of 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone)?

The InChIKey is ZUPNPCCVMMYDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2.C20H20N4O2.3C19H18N4O2/c1-3-14-6-16(28-17-10-23-12-24-11-17)8-18(26-14)19(27)7-15-5-4-13(9-25-15)20(2,21)22;1-3-14-6-5-7-16(23-14)9-20(25)19-10-17(8-15(4-2)24-19)26-18-11-21-13-22-12-18;3*1-3-14-6-16(25-17-10-20-12-21-11-17)8-18(23-14)19(24)7-15-5-4-13(2)9-22-15/h4-6,8-12H,3,7H2,1-2H3;5-8,10-13H,3-4,9H2,1-2H3;3*4-6,8-12H,3,7H2,1-2H3.

What are the key properties of 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone)?

2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone) has a molecular weight of 1735.93 g/mol, XLogP of 17.83, 32 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;tris(1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone) is sourced from PubChem (CID 162224832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).