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

C26H33FN6OS4 — CID 167306394

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

2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol (PubChem CID 167306394) has the molecular formula C26H33FN6OS4 and a molecular weight of 592.86 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol
• PubChem CID: 167306394
• Molecular Formula: C26H33FN6OS4
• Molecular Weight: 592.86 g/mol
• Exact Mass: 592.16
• IUPAC Name: 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol
• SMILES: CCC[C@]1(C)CCCC[C@H](N(C)c2cnc(-c3ccc(-c4cnnc(SC(S)(S)S)c4)cc3O)nn2)[C@@H]1F
• InChI: InChI=1S/C26H33FN6OS4/c1-4-10-25(2)11-6-5-7-19(23(25)27)33(3)21-15-28-24(32-30-21)18-9-8-16(12-20(18)34)17-13-22(31-29-14-17)38-26(35,36)37/h8-9,12-15,19,23,34-37H,4-7,10-11H2,1-3H3/t19-,23-,25+/m0/s1
• InChIKey: XNVLPEIFLUBQOR-BFMBIBTESA-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-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol?

The IUPAC name of 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol (CID 167306394) is 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-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-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol?

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

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

The InChIKey is XNVLPEIFLUBQOR-BFMBIBTESA-N. The full InChI is InChI=1S/C26H33FN6OS4/c1-4-10-25(2)11-6-5-7-19(23(25)27)33(3)21-15-28-24(32-30-21)18-9-8-16(12-20(18)34)17-13-22(31-29-14-17)38-26(35,36)37/h8-9,12-15,19,23,34-37H,4-7,10-11H2,1-3H3/t19-,23-,25+/m0/s1.

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

2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-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-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol is sourced from PubChem (CID 167306394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).