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

C22H16F2N2O4 — CID 58347017

IUPAC3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one
SMILESO=C(Cc1cccc(-c2ccc[nH]c2=O)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H16F2N2O4/c23-22(24)29-17-7-6-13(11-18(17)30-22)21(8-9-21)19(27)12-14-3-1-5-16(26-14)15-4-2-10-25-20(15)28/h1-7,10-11H,8-9,12H2,(H,25,28)
InChIKeyYHENCSQLILCPTI-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.60
Rot. Bonds5

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

3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one (PubChem CID 58347017) has the molecular formula C22H16F2N2O4 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one
PubChem CID58347017
Molecular FormulaC22H16F2N2O4
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one
SMILESO=C(Cc1cccc(-c2ccc[nH]c2=O)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H16F2N2O4/c23-22(24)29-17-7-6-13(11-18(17)30-22)21(8-9-21)19(27)12-14-3-1-5-16(26-14)15-4-2-10-25-20(15)28/h1-7,10-11H,8-9,12H2,(H,25,28)
InChIKeyYHENCSQLILCPTI-UHFFFAOYSA-N
XLogP3.60
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one?
The IUPAC name of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one (CID 58347017) is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one is O=C(Cc1cccc(-c2ccc[nH]c2=O)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one?
The InChIKey is YHENCSQLILCPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O4/c23-22(24)29-17-7-6-13(11-18(17)30-22)21(8-9-21)19(27)12-14-3-1-5-16(26-14)15-4-2-10-25-20(15)28/h1-7,10-11H,8-9,12H2,(H,25,28).
What are the key properties of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one?
3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one has a molecular weight of 410.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 58347017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).