2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide

C22H19F2N5O2 — CID 58440731

IUPAC2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5c(F)cccc5F)cc43)ccc2C1=O
InChIInChI=1S/C22H19F2N5O2/c1-27-8-7-13-11-14(5-6-15(13)22(27)31)28-9-10-29-19(28)12-18(26-29)25-21(30)20-16(23)3-2-4-17(20)24/h2-6,11-12H,7-10H2,1H3,(H,25,26,30)
InChIKeyDHERDFPSQINKFA-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.19
Rot. Bonds3

About 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide

2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide (PubChem CID 58440731) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
PubChem CID58440731
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5c(F)cccc5F)cc43)ccc2C1=O
InChIInChI=1S/C22H19F2N5O2/c1-27-8-7-13-11-14(5-6-15(13)22(27)31)28-9-10-29-19(28)12-18(26-29)25-21(30)20-16(23)3-2-4-17(20)24/h2-6,11-12H,7-10H2,1H3,(H,25,26,30)
InChIKeyDHERDFPSQINKFA-UHFFFAOYSA-N
XLogP3.19
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide (CID 58440731) is 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide is CN1CCc2cc(N3CCn4nc(NC(=O)c5c(F)cccc5F)cc43)ccc2C1=O.
What is the InChIKey of 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The InChIKey is DHERDFPSQINKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-27-8-7-13-11-14(5-6-15(13)22(27)31)28-9-10-29-19(28)12-18(26-29)25-21(30)20-16(23)3-2-4-17(20)24/h2-6,11-12H,7-10H2,1H3,(H,25,26,30).
What are the key properties of 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide has a molecular weight of 423.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide is sourced from PubChem (CID 58440731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).