N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide

C25H27F2N7S — CID 146303230

About N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide

N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 146303230) has the molecular formula C25H27F2N7S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 146303230
• Molecular Formula: C25H27F2N7S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CSc1ccc(F)cc1C1CC(F)CN1c1ccc2ncc(/C(=N/C3CCCCC3)NC#N)n2n1
• InChI: InChI=1S/C25H27F2N7S/c1-35-22-8-7-16(26)11-19(22)20-12-17(27)14-33(20)24-10-9-23-29-13-21(34(23)32-24)25(30-15-28)31-18-5-3-2-4-6-18/h7-11,13,17-18,20H,2-6,12,14H2,1H3,(H,30,31)
• InChIKey: YRRAJJJQDAPXJY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 81.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide (CID 146303230) is N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide is CSc1ccc(F)cc1C1CC(F)CN1c1ccc2ncc(/C(=N/C3CCCCC3)NC#N)n2n1.

What is the InChIKey of N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is YRRAJJJQDAPXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7S/c1-35-22-8-7-16(26)11-19(22)20-12-17(27)14-33(20)24-10-9-23-29-13-21(34(23)32-24)25(30-15-28)31-18-5-3-2-4-6-18/h7-11,13,17-18,20H,2-6,12,14H2,1H3,(H,30,31).

What are the key properties of N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide?

N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 495.60 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 146303230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).