1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide

C28H26FN7O4 — CID 143840335

IUPAC1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide
SMILESC/C=C(C)\N=C(/C)n1cccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c1=O
InChIInChI=1S/C28H26FN7O4/c1-4-16(2)30-17(3)35-13-5-6-20(28(35)39)27(38)31-19-9-10-22(21(29)14-19)40-25-12-11-24-32-23(15-36(24)34-25)33-26(37)18-7-8-18/h4-6,9-15,18H,7-8H2,1-3H3,(H,31,38)(H,33,37)/b16-4-,30-17+
InChIKeyZCKUCGGXPMYOTH-AYCZYAPMSA-N
MW543.56 g/mol
LogP4.61
Rot. Bonds7

About 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide

1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide (PubChem CID 143840335) has the molecular formula C28H26FN7O4 and a molecular weight of 543.56 g/mol. Its IUPAC name is 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide
PubChem CID143840335
Molecular FormulaC28H26FN7O4
Molecular Weight543.56 g/mol
Exact Mass543.20
IUPAC Name1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide
SMILESC/C=C(C)\N=C(/C)n1cccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c1=O
InChIInChI=1S/C28H26FN7O4/c1-4-16(2)30-17(3)35-13-5-6-20(28(35)39)27(38)31-19-9-10-22(21(29)14-19)40-25-12-11-24-32-23(15-36(24)34-25)33-26(37)18-7-8-18/h4-6,9-15,18H,7-8H2,1-3H3,(H,31,38)(H,33,37)/b16-4-,30-17+
InChIKeyZCKUCGGXPMYOTH-AYCZYAPMSA-N
XLogP4.61
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide (CID 143840335) is 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide is C/C=C(C)\N=C(/C)n1cccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c1=O.
What is the InChIKey of 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide?
The InChIKey is ZCKUCGGXPMYOTH-AYCZYAPMSA-N. The full InChI is InChI=1S/C28H26FN7O4/c1-4-16(2)30-17(3)35-13-5-6-20(28(35)39)27(38)31-19-9-10-22(21(29)14-19)40-25-12-11-24-32-23(15-36(24)34-25)33-26(37)18-7-8-18/h4-6,9-15,18H,7-8H2,1-3H3,(H,31,38)(H,33,37)/b16-4-,30-17+.
What are the key properties of 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide?
1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide has a molecular weight of 543.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[(Z)-but-2-en-2-yl]-C-methylcarbonimidoyl]-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 143840335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).