1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone

C39H32Cl2F3N7O3 — CID 123285860

About 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone

1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone (PubChem CID 123285860) has the molecular formula C39H32Cl2F3N7O3 and a molecular weight of 774.63 g/mol. Its IUPAC name is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone
• PubChem CID: 123285860
• Molecular Formula: C39H32Cl2F3N7O3
• Molecular Weight: 774.63 g/mol
• Exact Mass: 773.19
• IUPAC Name: 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone
• SMILES: CCc1nc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)ccc1F.CN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1
• InChI: InChI=1S/C20H17ClF2N4O.C19H15ClFN3O2/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;1-2-18-17(21)4-3-14(24-18)8-19(25)12-5-13(20)7-15(6-12)26-16-9-22-11-23-10-16/h3-7,9-12H,8H2,1-2H3;3-7,9-11H,2,8H2,1H3
• InChIKey: BIMVGEZQVFXXHJ-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 123.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.63
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone?

The IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone (CID 123285860) is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone.

What is the SMILES notation for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone?

The canonical SMILES for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone is CCc1nc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)ccc1F.CN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1.

What is the InChIKey of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone?

The InChIKey is BIMVGEZQVFXXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O.C19H15ClFN3O2/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;1-2-18-17(21)4-3-14(24-18)8-19(25)12-5-13(20)7-15(6-12)26-16-9-22-11-23-10-16/h3-7,9-12H,8H2,1-2H3;3-7,9-11H,2,8H2,1H3.

What are the key properties of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone?

1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone has a molecular weight of 774.63 g/mol, XLogP of 9.27, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 123285860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).