5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

C27H29BrN4O2 — CID 69307028

IUPAC5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCCC(=O)O)c(CNCc3ccccc3)nn12
InChIInChI=1S/C27H29BrN4O2/c1-2-22-12-13-25-27(20-14-21(28)17-30-16-20)23(10-6-7-11-26(33)34)24(31-32(22)25)18-29-15-19-8-4-3-5-9-19/h3-5,8-9,12-14,16-17,29H,2,6-7,10-11,15,18H2,1H3,(H,33,34)
InChIKeyJPMMKVYJNFQZDR-UHFFFAOYSA-N
MW521.46 g/mol
LogP5.81
Rot. Bonds11

About 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 69307028) has the molecular formula C27H29BrN4O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
PubChem CID69307028
Molecular FormulaC27H29BrN4O2
Molecular Weight521.46 g/mol
Exact Mass520.15
IUPAC Name5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCCC(=O)O)c(CNCc3ccccc3)nn12
InChIInChI=1S/C27H29BrN4O2/c1-2-22-12-13-25-27(20-14-21(28)17-30-16-20)23(10-6-7-11-26(33)34)24(31-32(22)25)18-29-15-19-8-4-3-5-9-19/h3-5,8-9,12-14,16-17,29H,2,6-7,10-11,15,18H2,1H3,(H,33,34)
InChIKeyJPMMKVYJNFQZDR-UHFFFAOYSA-N
XLogP5.81
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 69307028) is 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cncc(Br)c3)c(CCCCC(=O)O)c(CNCc3ccccc3)nn12.
What is the InChIKey of 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The InChIKey is JPMMKVYJNFQZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O2/c1-2-22-12-13-25-27(20-14-21(28)17-30-16-20)23(10-6-7-11-26(33)34)24(31-32(22)25)18-29-15-19-8-4-3-5-9-19/h3-5,8-9,12-14,16-17,29H,2,6-7,10-11,15,18H2,1H3,(H,33,34).
What are the key properties of 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 521.46 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 69307028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).