6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide

C22H27BrClFN4OSi — CID 163375975

About 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375975) has the molecular formula C22H27BrClFN4OSi and a molecular weight of 525.93 g/mol. Its IUPAC name is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375975
• Molecular Formula: C22H27BrClFN4OSi
• Molecular Weight: 525.93 g/mol
• Exact Mass: 524.08
• IUPAC Name: 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1Cl
• InChI: InChI=1S/C22H27BrClFN4OSi/c1-7-13-8-19(30-31(5,6)22(2,3)4)16(25)10-17(13)28-21(26)15-11-27-29-12-14(23)9-18(29)20(15)24/h8-12H,7H2,1-6H3,(H2,26,28)
• InChIKey: KFNBRXBSJFCMNX-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 64.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.93
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375975) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1Cl.

What is the InChIKey of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is KFNBRXBSJFCMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClFN4OSi/c1-7-13-8-19(30-31(5,6)22(2,3)4)16(25)10-17(13)28-21(26)15-11-27-29-12-14(23)9-18(29)20(15)24/h8-12H,7H2,1-6H3,(H2,26,28).

What are the key properties of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 525.93 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).