N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H30F3N5O — CID 163375609

About N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375609) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375609
• Molecular Formula: C29H30F3N5O
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.24
• IUPAC Name: N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3)cc2c1NC1CCCCC1C(F)(F)F
• InChI: InChI=1S/C29H30F3N5O/c1-2-18-14-21(38)12-13-24(18)36-28(33)22-16-34-37-17-20(19-8-4-3-5-9-19)15-26(37)27(22)35-25-11-7-6-10-23(25)29(30,31)32/h3-5,8-9,12-17,23,25,35,38H,2,6-7,10-11H2,1H3,(H2,33,36)
• InChIKey: XEOQMQHWGXUGOE-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 87.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375609) is N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3)cc2c1NC1CCCCC1C(F)(F)F.

What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is XEOQMQHWGXUGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-2-18-14-21(38)12-13-24(18)36-28(33)22-16-34-37-17-20(19-8-4-3-5-9-19)15-26(37)27(22)35-25-11-7-6-10-23(25)29(30,31)32/h3-5,8-9,12-17,23,25,35,38H,2,6-7,10-11H2,1H3,(H2,33,36).

What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 521.59 g/mol, XLogP of 6.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).