1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid

C21H18FN5O5 — CID 70988540

About 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 70988540) has the molecular formula C21H18FN5O5 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 70988540
• Molecular Formula: C21H18FN5O5
• Molecular Weight: 439.40 g/mol
• Exact Mass: 439.13
• IUPAC Name: 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1cn2nc(Oc3ccc(NC(=O)C4(C(=O)O)CC4)cc3F)ccc2n1)C1CC1
• InChI: InChI=1S/C21H18FN5O5/c22-13-9-12(23-19(29)21(7-8-21)20(30)31)3-4-14(13)32-17-6-5-16-24-15(10-27(16)26-17)25-18(28)11-1-2-11/h3-6,9-11H,1-2,7-8H2,(H,23,29)(H,25,28)(H,30,31)
• InChIKey: OKURZFQINXREMM-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.40
LogP ≤ 5	2.81
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-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 70988540) is 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(Nc1cn2nc(Oc3ccc(NC(=O)C4(C(=O)O)CC4)cc3F)ccc2n1)C1CC1.

What is the InChIKey of 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is OKURZFQINXREMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O5/c22-13-9-12(23-19(29)21(7-8-21)20(30)31)3-4-14(13)32-17-6-5-16-24-15(10-27(16)26-17)25-18(28)11-1-2-11/h3-6,9-11H,1-2,7-8H2,(H,23,29)(H,25,28)(H,30,31).

What are the key properties of 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid?

1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 439.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70988540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).