5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

C22H24N4O3 — CID 69306988

IUPAC5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(C#N)c3)c(CCCCC(=O)O)c(COC)nn12
InChIInChI=1S/C22H24N4O3/c1-3-17-8-9-20-22(16-10-15(11-23)12-24-13-16)18(6-4-5-7-21(27)28)19(14-29-2)25-26(17)20/h8-10,12-13H,3-7,14H2,1-2H3,(H,27,28)
InChIKeyRSBUPQXJAQYWHX-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.77
Rot. Bonds9

About 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 69306988) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
PubChem CID69306988
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(C#N)c3)c(CCCCC(=O)O)c(COC)nn12
InChIInChI=1S/C22H24N4O3/c1-3-17-8-9-20-22(16-10-15(11-23)12-24-13-16)18(6-4-5-7-21(27)28)19(14-29-2)25-26(17)20/h8-10,12-13H,3-7,14H2,1-2H3,(H,27,28)
InChIKeyRSBUPQXJAQYWHX-UHFFFAOYSA-N
XLogP3.77
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805194
4-[7-ethyl-2-(methoxymethyl)-4-(5-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 68802349
3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 68804247
5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(2-methylpropoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68802019
methyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802635
5-[7-ethyl-2-(methoxymethyl)-4-(3-methoxy-1,2-oxazol-5-yl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69311639
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804304
ethyl 5-[2-(bromomethyl)-4-(3-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802510
4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 69308192
3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 68802512
5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69307028
5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69311529

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The IUPAC name of 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 69306988) is 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The canonical SMILES for 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cncc(C#N)c3)c(CCCCC(=O)O)c(COC)nn12.
What is the InChIKey of 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The InChIKey is RSBUPQXJAQYWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-17-8-9-20-22(16-10-15(11-23)12-24-13-16)18(6-4-5-7-21(27)28)19(14-29-2)25-26(17)20/h8-10,12-13H,3-7,14H2,1-2H3,(H,27,28).
What are the key properties of 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 69306988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).