N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C24H23BrN4O2 — CID 11562029

IUPACN-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(C(=O)NCc3ccccc3)c(COC)nn12
InChIInChI=1S/C24H23BrN4O2/c1-3-19-9-10-21-22(17-11-18(25)14-26-13-17)23(20(15-31-2)28-29(19)21)24(30)27-12-16-7-5-4-6-8-16/h4-11,13-14H,3,12,15H2,1-2H3,(H,27,30)
InChIKeyPSLDFUCOIZELPM-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.80
Rot. Bonds7

About N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 11562029) has the molecular formula C24H23BrN4O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID11562029
Molecular FormulaC24H23BrN4O2
Molecular Weight479.38 g/mol
Exact Mass478.10
IUPAC NameN-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(C(=O)NCc3ccccc3)c(COC)nn12
InChIInChI=1S/C24H23BrN4O2/c1-3-19-9-10-21-22(17-11-18(25)14-26-13-17)23(20(15-31-2)28-29(19)21)24(30)27-12-16-7-5-4-6-8-16/h4-11,13-14H,3,12,15H2,1-2H3,(H,27,30)
InChIKeyPSLDFUCOIZELPM-UHFFFAOYSA-N
XLogP4.80
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 11562029) is N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is CCc1ccc2c(-c3cncc(Br)c3)c(C(=O)NCc3ccccc3)c(COC)nn12.
What is the InChIKey of N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PSLDFUCOIZELPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O2/c1-3-19-9-10-21-22(17-11-18(25)14-26-13-17)23(20(15-31-2)28-29(19)21)24(30)27-12-16-7-5-4-6-8-16/h4-11,13-14H,3,12,15H2,1-2H3,(H,27,30).
What are the key properties of N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 479.38 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 11562029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).