5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one

C26H28F3N3O3 — CID 144632458

About 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one

5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one (PubChem CID 144632458) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
• PubChem CID: 144632458
• Molecular Formula: C26H28F3N3O3
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.21
• IUPAC Name: 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
• SMILES: COC1=CC=C(C2C(C)C2COc2nc(C)ncc2-c2ccc(=O)n(CC(F)(F)F)c2)C(C)=CC1
• InChI: InChI=1S/C26H28F3N3O3/c1-15-5-7-19(34-4)8-9-20(15)24-16(2)22(24)13-35-25-21(11-30-17(3)31-25)18-6-10-23(33)32(12-18)14-26(27,28)29/h5-6,8-12,16,22,24H,7,13-14H2,1-4H3
• InChIKey: ICEZINSRSIWITH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

The IUPAC name of 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one (CID 144632458) is 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one.

What is the SMILES notation for 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

The canonical SMILES for 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one is COC1=CC=C(C2C(C)C2COc2nc(C)ncc2-c2ccc(=O)n(CC(F)(F)F)c2)C(C)=CC1.

What is the InChIKey of 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

The InChIKey is ICEZINSRSIWITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-15-5-7-19(34-4)8-9-20(15)24-16(2)22(24)13-35-25-21(11-30-17(3)31-25)18-6-10-23(33)32(12-18)14-26(27,28)29/h5-6,8-12,16,22,24H,7,13-14H2,1-4H3.

What are the key properties of 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one has a molecular weight of 487.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-(4-methoxy-7-methylcyclohepta-1,3,6-trien-1-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one is sourced from PubChem (CID 144632458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).