ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate

C26H33BrN4O2 — CID 69306996

About ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate

ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate (PubChem CID 69306996) has the molecular formula C26H33BrN4O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
• PubChem CID: 69306996
• Molecular Formula: C26H33BrN4O2
• Molecular Weight: 513.48 g/mol
• Exact Mass: 512.18
• IUPAC Name: ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
• SMILES: CCOC(=O)CCCCc1c(CN2CCCC2)nn2c(CC)ccc2c1-c1cncc(Br)c1
• InChI: InChI=1S/C26H33BrN4O2/c1-3-21-11-12-24-26(19-15-20(27)17-28-16-19)22(9-5-6-10-25(32)33-4-2)23(29-31(21)24)18-30-13-7-8-14-30/h11-12,15-17H,3-10,13-14,18H2,1-2H3
• InChIKey: RWPWYAYEDIQOSU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?

The IUPAC name of ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate (CID 69306996) is ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate.

What is the SMILES notation for ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?

The canonical SMILES for ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1c(CN2CCCC2)nn2c(CC)ccc2c1-c1cncc(Br)c1.

What is the InChIKey of ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?

The InChIKey is RWPWYAYEDIQOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN4O2/c1-3-21-11-12-24-26(19-15-20(27)17-28-16-19)22(9-5-6-10-25(32)33-4-2)23(29-31(21)24)18-30-13-7-8-14-30/h11-12,15-17H,3-10,13-14,18H2,1-2H3.

What are the key properties of ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?

ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate has a molecular weight of 513.48 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 69306996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).