2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol

C26H33FN6OS4 — CID 167305508

About 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol

2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol (PubChem CID 167305508) has the molecular formula C26H33FN6OS4 and a molecular weight of 592.86 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol
• PubChem CID: 167305508
• Molecular Formula: C26H33FN6OS4
• Molecular Weight: 592.86 g/mol
• Exact Mass: 592.16
• IUPAC Name: 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol
• SMILES: CCC[C@]1(C)CCC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cnnc(SC(S)(S)S)c4)cc3O)nn2)C1
• InChI: InChI=1S/C26H33FN6OS4/c1-4-9-25(2)10-5-6-19(27)20(13-25)33(3)22-15-28-24(32-30-22)18-8-7-16(11-21(18)34)17-12-23(31-29-14-17)38-26(35,36)37/h7-8,11-12,14-15,19-20,34-37H,4-6,9-10,13H2,1-3H3/t19-,20+,25+/m0/s1
• InChIKey: FJNQYFKLBYZWOE-WZOHSFFVSA-N
• XLogP: 6.72
• TPSA: 87.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.86
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol?

The IUPAC name of 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol (CID 167305508) is 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol.

What is the SMILES notation for 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol?

The canonical SMILES for 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol is CCC[C@]1(C)CCC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cnnc(SC(S)(S)S)c4)cc3O)nn2)C1.

What is the InChIKey of 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol?

The InChIKey is FJNQYFKLBYZWOE-WZOHSFFVSA-N. The full InChI is InChI=1S/C26H33FN6OS4/c1-4-9-25(2)10-5-6-19(27)20(13-25)33(3)22-15-28-24(32-30-22)18-8-7-16(11-21(18)34)17-12-23(31-29-14-17)38-26(35,36)37/h7-8,11-12,14-15,19-20,34-37H,4-6,9-10,13H2,1-3H3/t19-,20+,25+/m0/s1.

What are the key properties of 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol?

2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol has a molecular weight of 592.86 g/mol, XLogP of 6.72, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol is sourced from PubChem (CID 167305508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).