6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H33BrFN5O2 — CID 163374976

About 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374976) has the molecular formula C27H33BrFN5O2 and a molecular weight of 558.50 g/mol. Its IUPAC name is 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374976
• Molecular Formula: C27H33BrFN5O2
• Molecular Weight: 558.50 g/mol
• Exact Mass: 557.18
• IUPAC Name: 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1NC1C(C)CC2CC1CC(C)(O)C2
• InChI: InChI=1S/C27H33BrFN5O2/c1-4-16-7-23(35)20(29)9-21(16)32-26(30)19-12-31-34-13-18(28)8-22(34)25(19)33-24-14(2)5-15-6-17(24)11-27(3,36)10-15/h7-9,12-15,17,24,33,35-36H,4-6,10-11H2,1-3H3,(H2,30,32)
• InChIKey: SDSZCAQVEHNWFP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 108.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374976) is 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1NC1C(C)CC2CC1CC(C)(O)C2.

What is the InChIKey of 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is SDSZCAQVEHNWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrFN5O2/c1-4-16-7-23(35)20(29)9-21(16)32-26(30)19-12-31-34-13-18(28)8-22(34)25(19)33-24-14(2)5-15-6-17(24)11-27(3,36)10-15/h7-9,12-15,17,24,33,35-36H,4-6,10-11H2,1-3H3,(H2,30,32).

What are the key properties of 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 558.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).