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

C28H31BrN4O3 — CID 68802294

IUPACethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(COCc2cccnc2)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C28H31BrN4O3/c1-3-23-11-12-26-28(21-14-22(29)17-31-16-21)24(9-5-6-10-27(34)36-4-2)25(32-33(23)26)19-35-18-20-8-7-13-30-15-20/h7-8,11-17H,3-6,9-10,18-19H2,1-2H3
InChIKeyQFMVSEDWDXLMQM-UHFFFAOYSA-N
MW551.49 g/mol
LogP6.11
Rot. Bonds12

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

ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate (PubChem CID 68802294) has the molecular formula C28H31BrN4O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
PubChem CID68802294
Molecular FormulaC28H31BrN4O3
Molecular Weight551.49 g/mol
Exact Mass550.16
IUPAC Nameethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(COCc2cccnc2)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C28H31BrN4O3/c1-3-23-11-12-26-28(21-14-22(29)17-31-16-21)24(9-5-6-10-27(34)36-4-2)25(32-33(23)26)19-35-18-20-8-7-13-30-15-20/h7-8,11-17H,3-6,9-10,18-19H2,1-2H3
InChIKeyQFMVSEDWDXLMQM-UHFFFAOYSA-N
XLogP6.11
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate (CID 68802294) is ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1c(COCc2cccnc2)nn2c(CC)ccc2c1-c1cncc(Br)c1.
What is the InChIKey of ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The InChIKey is QFMVSEDWDXLMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3/c1-3-23-11-12-26-28(21-14-22(29)17-31-16-21)24(9-5-6-10-27(34)36-4-2)25(32-33(23)26)19-35-18-20-8-7-13-30-15-20/h7-8,11-17H,3-6,9-10,18-19H2,1-2H3.
What are the key properties of ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate has a molecular weight of 551.49 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 68802294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).