3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid

C23H27N3O3 — CID 68802512

IUPAC3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(CCC(=O)O)c(COCC3CC3)nn12
InChIInChI=1S/C23H27N3O3/c1-3-18-6-8-21-23(17-10-15(2)11-24-12-17)19(7-9-22(27)28)20(25-26(18)21)14-29-13-16-4-5-16/h6,8,10-12,16H,3-5,7,9,13-14H2,1-2H3,(H,27,28)
InChIKeyVGICJQYPFIBGKM-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.21
Rot. Bonds9

About 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid

3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (PubChem CID 68802512) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
PubChem CID68802512
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(CCC(=O)O)c(COCC3CC3)nn12
InChIInChI=1S/C23H27N3O3/c1-3-18-6-8-21-23(17-10-15(2)11-24-12-17)19(7-9-22(27)28)20(25-26(18)21)14-29-13-16-4-5-16/h6,8,10-12,16H,3-5,7,9,13-14H2,1-2H3,(H,27,28)
InChIKeyVGICJQYPFIBGKM-UHFFFAOYSA-N
XLogP4.21
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (CID 68802512) is 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is CCc1ccc2c(-c3cncc(C)c3)c(CCC(=O)O)c(COCC3CC3)nn12.
What is the InChIKey of 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The InChIKey is VGICJQYPFIBGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-18-6-8-21-23(17-10-15(2)11-24-12-17)19(7-9-22(27)28)20(25-26(18)21)14-29-13-16-4-5-16/h6,8,10-12,16H,3-5,7,9,13-14H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid has a molecular weight of 393.49 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 68802512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).