6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid

C18H14FN7O3 — CID 170555618

IUPAC6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid
SMILESCNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nn2c(C(=O)O)cnc12
InChIInChI=1S/C18H14FN7O3/c1-20-12-8-14(24-26-13(18(28)29)9-22-16(12)26)23-11-5-3-7-25(17(11)27)15-10(19)4-2-6-21-15/h2-9,20H,1H3,(H,23,24)(H,28,29)
InChIKeyWSUSEIKZSYHHEK-UHFFFAOYSA-N
MW395.35 g/mol
LogP1.90
Rot. Bonds5

About 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid

6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 170555618) has the molecular formula C18H14FN7O3 and a molecular weight of 395.35 g/mol. Its IUPAC name is 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID170555618
Molecular FormulaC18H14FN7O3
Molecular Weight395.35 g/mol
Exact Mass395.11
IUPAC Name6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid
SMILESCNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nn2c(C(=O)O)cnc12
InChIInChI=1S/C18H14FN7O3/c1-20-12-8-14(24-26-13(18(28)29)9-22-16(12)26)23-11-5-3-7-25(17(11)27)15-10(19)4-2-6-21-15/h2-9,20H,1H3,(H,23,24)(H,28,29)
InChIKeyWSUSEIKZSYHHEK-UHFFFAOYSA-N
XLogP1.90
TPSA126.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid (CID 170555618) is 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid is CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nn2c(C(=O)O)cnc12.
What is the InChIKey of 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is WSUSEIKZSYHHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7O3/c1-20-12-8-14(24-26-13(18(28)29)9-22-16(12)26)23-11-5-3-7-25(17(11)27)15-10(19)4-2-6-21-15/h2-9,20H,1H3,(H,23,24)(H,28,29).
What are the key properties of 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid?
6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 395.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 170555618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).