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

C27H29BrN4O3 — CID 68803003

IUPACethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
SMILESCCOC(=O)CCCc1c(COCc2cccnc2)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C27H29BrN4O3/c1-3-22-10-11-25-27(20-13-21(28)16-30-15-20)23(8-5-9-26(33)35-4-2)24(31-32(22)25)18-34-17-19-7-6-12-29-14-19/h6-7,10-16H,3-5,8-9,17-18H2,1-2H3
InChIKeyFSUDUUIYEJSJED-UHFFFAOYSA-N
MW537.46 g/mol
LogP5.72
Rot. Bonds11

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

ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate (PubChem CID 68803003) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
PubChem CID68803003
Molecular FormulaC27H29BrN4O3
Molecular Weight537.46 g/mol
Exact Mass536.14
IUPAC Nameethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
SMILESCCOC(=O)CCCc1c(COCc2cccnc2)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C27H29BrN4O3/c1-3-22-10-11-25-27(20-13-21(28)16-30-15-20)23(8-5-9-26(33)35-4-2)24(31-32(22)25)18-34-17-19-7-6-12-29-14-19/h6-7,10-16H,3-5,8-9,17-18H2,1-2H3
InChIKeyFSUDUUIYEJSJED-UHFFFAOYSA-N
XLogP5.72
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate?
The IUPAC name of ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate (CID 68803003) is ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate is CCOC(=O)CCCc1c(COCc2cccnc2)nn2c(CC)ccc2c1-c1cncc(Br)c1.
What is the InChIKey of ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate?
The InChIKey is FSUDUUIYEJSJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-3-22-10-11-25-27(20-13-21(28)16-30-15-20)23(8-5-9-26(33)35-4-2)24(31-32(22)25)18-34-17-19-7-6-12-29-14-19/h6-7,10-16H,3-5,8-9,17-18H2,1-2H3.
What are the key properties of ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate?
ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate has a molecular weight of 537.46 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate is sourced from PubChem (CID 68803003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).