propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

C28H24F2N8O3 — CID 118538777

IUPACpropan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC(C)OC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1
InChIInChI=1S/C28H24F2N8O3/c1-16(2)41-28(40)36-11-12-37-24(15-36)34-25(17-3-5-19(29)6-4-17)26(37)20-7-8-23-32-22(14-38(23)35-20)33-27(39)18-9-10-31-21(30)13-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,33,39)
InChIKeyMEJKHNSXFJNZNY-UHFFFAOYSA-N
MW558.55 g/mol
LogP4.55
Rot. Bonds5

About propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (PubChem CID 118538777) has the molecular formula C28H24F2N8O3 and a molecular weight of 558.55 g/mol. Its IUPAC name is propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
PubChem CID118538777
Molecular FormulaC28H24F2N8O3
Molecular Weight558.55 g/mol
Exact Mass558.19
IUPAC Namepropan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC(C)OC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1
InChIInChI=1S/C28H24F2N8O3/c1-16(2)41-28(40)36-11-12-37-24(15-36)34-25(17-3-5-19(29)6-4-17)26(37)20-7-8-23-32-22(14-38(23)35-20)33-27(39)18-9-10-31-21(30)13-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,33,39)
InChIKeyMEJKHNSXFJNZNY-UHFFFAOYSA-N
XLogP4.55
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (CID 118538777) is propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is CC(C)OC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1.
What is the InChIKey of propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is MEJKHNSXFJNZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O3/c1-16(2)41-28(40)36-11-12-37-24(15-36)34-25(17-3-5-19(29)6-4-17)26(37)20-7-8-23-32-22(14-38(23)35-20)33-27(39)18-9-10-31-21(30)13-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,33,39).
What are the key properties of propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 558.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118538777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).