N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide

C22H21F2N3O4 — CID 16885369

IUPACN-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(F)c3)n2)cc1OC
InChIInChI=1S/C22H21F2N3O4/c1-30-19-9-5-14(12-20(19)31-2)18-8-10-22(29)27(26-18)11-3-4-21(28)25-15-6-7-16(23)17(24)13-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,28)
InChIKeyCPLBNFNGSDXMJR-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.62
Rot. Bonds8

About N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide

N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide (PubChem CID 16885369) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
PubChem CID16885369
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC NameN-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(F)c3)n2)cc1OC
InChIInChI=1S/C22H21F2N3O4/c1-30-19-9-5-14(12-20(19)31-2)18-8-10-22(29)27(26-18)11-3-4-21(28)25-15-6-7-16(23)17(24)13-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,28)
InChIKeyCPLBNFNGSDXMJR-UHFFFAOYSA-N
XLogP3.62
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide (CID 16885369) is N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide is COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(F)c3)n2)cc1OC.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The InChIKey is CPLBNFNGSDXMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-30-19-9-5-14(12-20(19)31-2)18-8-10-22(29)27(26-18)11-3-4-21(28)25-15-6-7-16(23)17(24)13-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,28).
What are the key properties of N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide has a molecular weight of 429.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide is sourced from PubChem (CID 16885369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).