1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide

C25H27FN6O4 — CID 143840304

About 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide

1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 143840304) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 143840304
• Molecular Formula: C25H27FN6O4
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.21
• IUPAC Name: 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide
• SMILES: CC(C)(C)NC(=O)C1(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)CC1
• InChI: InChI=1S/C25H27FN6O4/c1-24(2,3)30-23(35)25(10-11-25)22(34)27-15-6-7-17(16(26)12-15)36-20-9-8-19-28-18(13-32(19)31-20)29-21(33)14-4-5-14/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,27,34)(H,29,33)(H,30,35)
• InChIKey: NEHXJOJBKRRAKF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide (CID 143840304) is 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide is CC(C)(C)NC(=O)C1(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)CC1.

What is the InChIKey of 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is NEHXJOJBKRRAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-24(2,3)30-23(35)25(10-11-25)22(34)27-15-6-7-17(16(26)12-15)36-20-9-8-19-28-18(13-32(19)31-20)29-21(33)14-4-5-14/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,27,34)(H,29,33)(H,30,35).

What are the key properties of 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide?

1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 494.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-tert-butyl-1-N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 143840304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).