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

C23H18F2N2O4 — CID 158494584

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

4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-1H-pyridin-2-one (PubChem CID 158494584) has the molecular formula C23H18F2N2O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-1H-pyridin-2-one
• PubChem CID: 158494584
• Molecular Formula: C23H18F2N2O4
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.12
• IUPAC Name: 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-1H-pyridin-2-one
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc[nH]c(=O)c1
• InChI: InChI=1S/C23H18F2N2O4/c1-13-2-4-16(27-21(13)14-6-9-26-20(29)10-14)12-19(28)22(7-8-22)15-3-5-17-18(11-15)31-23(24,25)30-17/h2-6,9-11H,7-8,12H2,1H3,(H,26,29)
• InChIKey: NHAHUTXWLFPLPK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.40
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-1H-pyridin-2-one (CID 158494584) is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-1H-pyridin-2-one.

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

The canonical SMILES for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-1H-pyridin-2-one is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc[nH]c(=O)c1.

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

The InChIKey is NHAHUTXWLFPLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4/c1-13-2-4-16(27-21(13)14-6-9-26-20(29)10-14)12-19(28)22(7-8-22)15-3-5-17-18(11-15)31-23(24,25)30-17/h2-6,9-11H,7-8,12H2,1H3,(H,26,29).

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

4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-1H-pyridin-2-one has a molecular weight of 424.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 158494584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).