2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide

C22H18F2N4O2 — CID 159216012

IUPAC2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(C(C)(F)F)cc1)n1nc(-c2cccc(C#N)c2)ccc1=O
InChIInChI=1S/C22H18F2N4O2/c1-14(21(30)26-18-8-6-17(7-9-18)22(2,23)24)28-20(29)11-10-19(27-28)16-5-3-4-15(12-16)13-25/h3-12,14H,1-2H3,(H,26,30)
InChIKeyGHTZRVAPCZWJLK-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.09
Rot. Bonds5

About 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide

2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide (PubChem CID 159216012) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide
PubChem CID159216012
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(C(C)(F)F)cc1)n1nc(-c2cccc(C#N)c2)ccc1=O
InChIInChI=1S/C22H18F2N4O2/c1-14(21(30)26-18-8-6-17(7-9-18)22(2,23)24)28-20(29)11-10-19(27-28)16-5-3-4-15(12-16)13-25/h3-12,14H,1-2H3,(H,26,30)
InChIKeyGHTZRVAPCZWJLK-UHFFFAOYSA-N
XLogP4.09
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide?
The IUPAC name of 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide (CID 159216012) is 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide.
What is the SMILES notation for 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide?
The canonical SMILES for 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide is CC(C(=O)Nc1ccc(C(C)(F)F)cc1)n1nc(-c2cccc(C#N)c2)ccc1=O.
What is the InChIKey of 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide?
The InChIKey is GHTZRVAPCZWJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-14(21(30)26-18-8-6-17(7-9-18)22(2,23)24)28-20(29)11-10-19(27-28)16-5-3-4-15(12-16)13-25/h3-12,14H,1-2H3,(H,26,30).
What are the key properties of 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide?
2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide has a molecular weight of 408.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide is sourced from PubChem (CID 159216012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).