ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate

C28H26FN7O4 — CID 170555603

IUPACethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cccn(-c4ncccc4F)c3=O)nn12
InChIInChI=1S/C28H26FN7O4/c1-4-40-28(38)23-16-31-26-22(34(2)17-18-9-11-19(39-3)12-10-18)15-24(33-36(23)26)32-21-8-6-14-35(27(21)37)25-20(29)7-5-13-30-25/h5-16H,4,17H2,1-3H3,(H,32,33)
InChIKeyBNEDLGPCAPFBMX-UHFFFAOYSA-N
MW543.56 g/mol
LogP3.98
Rot. Bonds9

About ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 170555603) has the molecular formula C28H26FN7O4 and a molecular weight of 543.56 g/mol. Its IUPAC name is ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID170555603
Molecular FormulaC28H26FN7O4
Molecular Weight543.56 g/mol
Exact Mass543.20
IUPAC Nameethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cccn(-c4ncccc4F)c3=O)nn12
InChIInChI=1S/C28H26FN7O4/c1-4-40-28(38)23-16-31-26-22(34(2)17-18-9-11-19(39-3)12-10-18)15-24(33-36(23)26)32-21-8-6-14-35(27(21)37)25-20(29)7-5-13-30-25/h5-16H,4,17H2,1-3H3,(H,32,33)
InChIKeyBNEDLGPCAPFBMX-UHFFFAOYSA-N
XLogP3.98
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 170555603) is ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cccn(-c4ncccc4F)c3=O)nn12.
What is the InChIKey of ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is BNEDLGPCAPFBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O4/c1-4-40-28(38)23-16-31-26-22(34(2)17-18-9-11-19(39-3)12-10-18)15-24(33-36(23)26)32-21-8-6-14-35(27(21)37)25-20(29)7-5-13-30-25/h5-16H,4,17H2,1-3H3,(H,32,33).
What are the key properties of ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 543.56 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 170555603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).