2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid

C16H13N5O4 — CID 175439945

IUPAC2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid
SMILESC=CC(=O)Nc1cn2nc(-c3cnc(OC)c(C(=O)O)c3)ccc2n1
InChIInChI=1S/C16H13N5O4/c1-3-14(22)19-12-8-21-13(18-12)5-4-11(20-21)9-6-10(16(23)24)15(25-2)17-7-9/h3-8H,1H2,2H3,(H,19,22)(H,23,24)
InChIKeyTXWDIRKBCFVQFO-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.62
Rot. Bonds5

About 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid

2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid (PubChem CID 175439945) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid
PubChem CID175439945
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid
SMILESC=CC(=O)Nc1cn2nc(-c3cnc(OC)c(C(=O)O)c3)ccc2n1
InChIInChI=1S/C16H13N5O4/c1-3-14(22)19-12-8-21-13(18-12)5-4-11(20-21)9-6-10(16(23)24)15(25-2)17-7-9/h3-8H,1H2,2H3,(H,19,22)(H,23,24)
InChIKeyTXWDIRKBCFVQFO-UHFFFAOYSA-N
XLogP1.62
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid (CID 175439945) is 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid is C=CC(=O)Nc1cn2nc(-c3cnc(OC)c(C(=O)O)c3)ccc2n1.
What is the InChIKey of 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?
The InChIKey is TXWDIRKBCFVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-3-14(22)19-12-8-21-13(18-12)5-4-11(20-21)9-6-10(16(23)24)15(25-2)17-7-9/h3-8H,1H2,2H3,(H,19,22)(H,23,24).
What are the key properties of 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?
2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-(prop-2-enoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 175439945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).