N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide

C21H15F2N3O4 — CID 146575629

IUPACN-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(Oc2ccc(F)cc2F)c1-c1nn(C)c(=O)cc1OC
InChIInChI=1S/C21H15F2N3O4/c1-4-18(27)24-14-6-5-7-16(30-15-9-8-12(22)10-13(15)23)20(14)21-17(29-3)11-19(28)26(2)25-21/h1,5-11H,2-3H3,(H,24,27)
InChIKeyDGCTVKXGLDEIAF-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.10
Rot. Bonds5

About N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide

N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide (PubChem CID 146575629) has the molecular formula C21H15F2N3O4 and a molecular weight of 411.36 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide
PubChem CID146575629
Molecular FormulaC21H15F2N3O4
Molecular Weight411.36 g/mol
Exact Mass411.10
IUPAC NameN-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(Oc2ccc(F)cc2F)c1-c1nn(C)c(=O)cc1OC
InChIInChI=1S/C21H15F2N3O4/c1-4-18(27)24-14-6-5-7-16(30-15-9-8-12(22)10-13(15)23)20(14)21-17(29-3)11-19(28)26(2)25-21/h1,5-11H,2-3H3,(H,24,27)
InChIKeyDGCTVKXGLDEIAF-UHFFFAOYSA-N
XLogP3.10
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxophthalazin-1-yl)phenyl]prop-2-ynamide
CID 146575867
N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide
CID 146575622
6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one
CID 159835166
N-(2-cyanophenyl)-5-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110676242
N-[2-(2,5-dimethylpyrazol-3-yl)-3-(3-fluorophenoxy)phenyl]propanamide
CID 140602517
[3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-5-yl]carbamic acid
CID 123878971
N-(2,4-difluorophenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 44998456
6-(4-chloro-3,5-dimethoxyphenyl)-5-(2,6-difluorophenyl)-2-methylpyridazin-3-one
CID 165389179
N-(3-methoxy-2-pyridinyl)prop-2-ynamide
CID 131155873
N-(2,4-difluorophenyl)-N'-(5-methoxy-1,3-dimethylpyrazol-4-yl)oxamide
CID 71846877
(2,4-difluorophenyl) prop-2-ynoate
CID 88851570
N'-(5-chloro-2-methoxyphenyl)-N-(2,4-difluorophenyl)oxamide
CID 108502324

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide?
The IUPAC name of N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide (CID 146575629) is N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide is C#CC(=O)Nc1cccc(Oc2ccc(F)cc2F)c1-c1nn(C)c(=O)cc1OC.
What is the InChIKey of N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide?
The InChIKey is DGCTVKXGLDEIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O4/c1-4-18(27)24-14-6-5-7-16(30-15-9-8-12(22)10-13(15)23)20(14)21-17(29-3)11-19(28)26(2)25-21/h1,5-11H,2-3H3,(H,24,27).
What are the key properties of N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide?
N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide has a molecular weight of 411.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide is sourced from PubChem (CID 146575629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).