4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid

C25H25ClN4O3 — CID 10367206

IUPAC4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Cl)c3)c(CCCC(=O)O)c(COCc3ccncc3)nn12
InChIInChI=1S/C25H25ClN4O3/c1-2-20-6-7-23-25(18-12-19(26)14-28-13-18)21(4-3-5-24(31)32)22(29-30(20)23)16-33-15-17-8-10-27-11-9-17/h6-14H,2-5,15-16H2,1H3,(H,31,32)
InChIKeyKKSFCKIQANIRHK-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.13
Rot. Bonds10

About 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid

4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (PubChem CID 10367206) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
PubChem CID10367206
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Cl)c3)c(CCCC(=O)O)c(COCc3ccncc3)nn12
InChIInChI=1S/C25H25ClN4O3/c1-2-20-6-7-23-25(18-12-19(26)14-28-13-18)21(4-3-5-24(31)32)22(29-30(20)23)16-33-15-17-8-10-27-11-9-17/h6-14H,2-5,15-16H2,1H3,(H,31,32)
InChIKeyKKSFCKIQANIRHK-UHFFFAOYSA-N
XLogP5.13
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The IUPAC name of 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (CID 10367206) is 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is CCc1ccc2c(-c3cncc(Cl)c3)c(CCCC(=O)O)c(COCc3ccncc3)nn12.
What is the InChIKey of 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The InChIKey is KKSFCKIQANIRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-2-20-6-7-23-25(18-12-19(26)14-28-13-18)21(4-3-5-24(31)32)22(29-30(20)23)16-33-15-17-8-10-27-11-9-17/h6-14H,2-5,15-16H2,1H3,(H,31,32).
What are the key properties of 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid has a molecular weight of 464.95 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is sourced from PubChem (CID 10367206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).