1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one

C26H31F2N3O3 — CID 123472414

About 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one

1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one (PubChem CID 123472414) has the molecular formula C26H31F2N3O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
• PubChem CID: 123472414
• Molecular Formula: C26H31F2N3O3
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.23
• IUPAC Name: 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
• SMILES: C=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1ccc(=O)n(CC(F)F)c1
• InChI: InChI=1S/C26H31F2N3O3/c1-6-16(2)21(9-7-17(3)33-5)22-11-20(22)15-34-26-23(12-29-18(4)30-26)19-8-10-25(32)31(13-19)14-24(27)28/h7-10,12-13,20,22,24H,2,6,11,14-15H2,1,3-5H3
• InChIKey: XVSGLDKETXNCCG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?

The IUPAC name of 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one (CID 123472414) is 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one.

What is the SMILES notation for 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?

The canonical SMILES for 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one is C=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1ccc(=O)n(CC(F)F)c1.

What is the InChIKey of 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?

The InChIKey is XVSGLDKETXNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O3/c1-6-16(2)21(9-7-17(3)33-5)22-11-20(22)15-34-26-23(12-29-18(4)30-26)19-8-10-25(32)31(13-19)14-24(27)28/h7-10,12-13,20,22,24H,2,6,11,14-15H2,1,3-5H3.

What are the key properties of 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?

1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one has a molecular weight of 471.55 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one is sourced from PubChem (CID 123472414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).