1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea

C22H20F2IN7O2 — CID 87368574

About 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea

1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea (PubChem CID 87368574) has the molecular formula C22H20F2IN7O2 and a molecular weight of 579.35 g/mol. Its IUPAC name is 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea.

Molecular Properties

• Compound Name: 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea
• PubChem CID: 87368574
• Molecular Formula: C22H20F2IN7O2
• Molecular Weight: 579.35 g/mol
• Exact Mass: 579.07
• IUPAC Name: 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea
• SMILES: Cc1noc(C)c1NC(=O)N(I)c1cnc2ccc(N3CCCC3c3cc(F)ccc3F)nn12
• InChI: InChI=1S/C22H20F2IN7O2/c1-12-21(13(2)34-29-12)27-22(33)31(25)20-11-26-18-7-8-19(28-32(18)20)30-9-3-4-17(30)15-10-14(23)5-6-16(15)24/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,27,33)
• InChIKey: LUPJHUHVOAPKGA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.35
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea?

The IUPAC name of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea (CID 87368574) is 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea.

What is the SMILES notation for 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea?

The canonical SMILES for 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea is Cc1noc(C)c1NC(=O)N(I)c1cnc2ccc(N3CCCC3c3cc(F)ccc3F)nn12.

What is the InChIKey of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea?

The InChIKey is LUPJHUHVOAPKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2IN7O2/c1-12-21(13(2)34-29-12)27-22(33)31(25)20-11-26-18-7-8-19(28-32(18)20)30-9-3-4-17(30)15-10-14(23)5-6-16(15)24/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,27,33).

What are the key properties of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea?

1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea has a molecular weight of 579.35 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea is sourced from PubChem (CID 87368574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).