2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide

C25H21F2N3O4 — CID 118384053

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide
SMILESCc1ccc(NC(=O)C(C)(C)c2ccc3c(c2)OC(F)(F)O3)nc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C25H21F2N3O4/c1-13-4-9-20(29-21(13)14-5-6-15-12-28-22(31)17(15)10-14)30-23(32)24(2,3)16-7-8-18-19(11-16)34-25(26,27)33-18/h4-11H,12H2,1-3H3,(H,28,31)(H,29,30,32)
InChIKeyWMWSJTUTRWBECF-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.54
Rot. Bonds4

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide (PubChem CID 118384053) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide
PubChem CID118384053
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide
SMILESCc1ccc(NC(=O)C(C)(C)c2ccc3c(c2)OC(F)(F)O3)nc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C25H21F2N3O4/c1-13-4-9-20(29-21(13)14-5-6-15-12-28-22(31)17(15)10-14)30-23(32)24(2,3)16-7-8-18-19(11-16)34-25(26,27)33-18/h4-11H,12H2,1-3H3,(H,28,31)(H,29,30,32)
InChIKeyWMWSJTUTRWBECF-UHFFFAOYSA-N
XLogP4.54
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide (CID 118384053) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide is Cc1ccc(NC(=O)C(C)(C)c2ccc3c(c2)OC(F)(F)O3)nc1-c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide?
The InChIKey is WMWSJTUTRWBECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-13-4-9-20(29-21(13)14-5-6-15-12-28-22(31)17(15)10-14)30-23(32)24(2,3)16-7-8-18-19(11-16)34-25(26,27)33-18/h4-11H,12H2,1-3H3,(H,28,31)(H,29,30,32).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide has a molecular weight of 465.46 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]propanamide is sourced from PubChem (CID 118384053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).