ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate

C28H24FN5O5 — CID 143163699

IUPACethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate
SMILESCCOC(=O)C1=CN2N=CC(C#N)=C(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)C2=C(C)C1
InChIInChI=1S/C28H24FN5O5/c1-3-38-27(36)19-11-17(2)25-26(20(14-30)15-31-34(25)16-19)39-23-10-9-21(13-22(23)29)32-28(37)33-24(35)12-18-7-5-4-6-8-18/h4-10,13,15-16H,3,11-12H2,1-2H3,(H2,32,33,35,37)
InChIKeyYIWQWCGIAWDDQG-UHFFFAOYSA-N
MW529.53 g/mol
LogP4.30
Rot. Bonds7

About ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate

ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate (PubChem CID 143163699) has the molecular formula C28H24FN5O5 and a molecular weight of 529.53 g/mol. Its IUPAC name is ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate
PubChem CID143163699
Molecular FormulaC28H24FN5O5
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC Nameethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate
SMILESCCOC(=O)C1=CN2N=CC(C#N)=C(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)C2=C(C)C1
InChIInChI=1S/C28H24FN5O5/c1-3-38-27(36)19-11-17(2)25-26(20(14-30)15-31-34(25)16-19)39-23-10-9-21(13-22(23)29)32-28(37)33-24(35)12-18-7-5-4-6-8-18/h4-10,13,15-16H,3,11-12H2,1-2H3,(H2,32,33,35,37)
InChIKeyYIWQWCGIAWDDQG-UHFFFAOYSA-N
XLogP4.30
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide
CID 143163642
[(E)-1-[(6E)-6-ethylidene-5-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1,2,4-triazin-1-yl]prop-1-en-2-yl] N-ethylcarbamate
CID 143163732
benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate
CID 143163712
1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde
CID 143163658
benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate;methoxyethane
CID 143163711
N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 1415936
[2-[(4-Methoxyphenyl)carbamoylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444283
N'-{[1-(4-Ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}benzohydrazide
CID 135469735
(E)-N'-((1-(4-ethoxyphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)benzohydrazide
CID 135956880

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate?
The IUPAC name of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate (CID 143163699) is ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate is CCOC(=O)C1=CN2N=CC(C#N)=C(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)C2=C(C)C1.
What is the InChIKey of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate?
The InChIKey is YIWQWCGIAWDDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O5/c1-3-38-27(36)19-11-17(2)25-26(20(14-30)15-31-34(25)16-19)39-23-10-9-21(13-22(23)29)32-28(37)33-24(35)12-18-7-5-4-6-8-18/h4-10,13,15-16H,3,11-12H2,1-2H3,(H2,32,33,35,37).
What are the key properties of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate?
ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate has a molecular weight of 529.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate is sourced from PubChem (CID 143163699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).