5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one

C25H22F2N2O4 — CID 159964521

About 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one

5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one (PubChem CID 159964521) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one
• PubChem CID: 159964521
• Molecular Formula: C25H22F2N2O4
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.15
• IUPAC Name: 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one
• SMILES: Cc1cc(=O)[nH]cc1-c1nc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc(C)c1C
• InChI: InChI=1S/C25H22F2N2O4/c1-13-8-17(29-23(15(13)3)18-12-28-22(31)9-14(18)2)11-21(30)24(6-7-24)16-4-5-19-20(10-16)33-25(26,27)32-19/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,28,31)
• InChIKey: KMURZZHTFJLFLM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one?

The IUPAC name of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one (CID 159964521) is 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one.

What is the SMILES notation for 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one?

The canonical SMILES for 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one is Cc1cc(=O)[nH]cc1-c1nc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc(C)c1C.

What is the InChIKey of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one?

The InChIKey is KMURZZHTFJLFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c1-13-8-17(29-23(15(13)3)18-12-28-22(31)9-14(18)2)11-21(30)24(6-7-24)16-4-5-19-20(10-16)33-25(26,27)32-19/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,28,31).

What are the key properties of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one?

5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one has a molecular weight of 452.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methyl-1H-pyridin-2-one is sourced from PubChem (CID 159964521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).