4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid

C22H25ClN4O2 — CID 69311641

IUPAC4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Cl)c3)c(CCCC(=O)O)c(CNC3CC3)nn12
InChIInChI=1S/C22H25ClN4O2/c1-2-17-8-9-20-22(14-10-15(23)12-24-11-14)18(4-3-5-21(28)29)19(26-27(17)20)13-25-16-6-7-16/h8-12,16,25H,2-7,13H2,1H3,(H,28,29)
InChIKeyKULYCSPDWQGNHJ-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.27
Rot. Bonds9

About 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid

4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (PubChem CID 69311641) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
PubChem CID69311641
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Cl)c3)c(CCCC(=O)O)c(CNC3CC3)nn12
InChIInChI=1S/C22H25ClN4O2/c1-2-17-8-9-20-22(14-10-15(23)12-24-11-14)18(4-3-5-21(28)29)19(26-27(17)20)13-25-16-6-7-16/h8-12,16,25H,2-7,13H2,1H3,(H,28,29)
InChIKeyKULYCSPDWQGNHJ-UHFFFAOYSA-N
XLogP4.27
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid with MolForge

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Related Compounds

4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 69308117
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
[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanol
CID 68802811
methyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802635
ethyl 4-[2-(acetyloxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802736
3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 69148412
3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 69306940
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804304
5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805194
ethyl 5-[4-(3,5-dichlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69311551
2-[2-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]ethoxy]acetic acid
CID 69308065
5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69308836

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The IUPAC name of 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (CID 69311641) is 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is CCc1ccc2c(-c3cncc(Cl)c3)c(CCCC(=O)O)c(CNC3CC3)nn12.
What is the InChIKey of 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The InChIKey is KULYCSPDWQGNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-2-17-8-9-20-22(14-10-15(23)12-24-11-14)18(4-3-5-21(28)29)19(26-27(17)20)13-25-16-6-7-16/h8-12,16,25H,2-7,13H2,1H3,(H,28,29).
What are the key properties of 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid has a molecular weight of 412.92 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-3-pyridinyl)-2-[(cyclopropylamino)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is sourced from PubChem (CID 69311641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).