4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H25ClF3N7O3S — CID 166082660

About 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 166082660) has the molecular formula C22H25ClF3N7O3S and a molecular weight of 560.00 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 166082660
• Molecular Formula: C22H25ClF3N7O3S
• Molecular Weight: 560.00 g/mol
• Exact Mass: 559.14
• IUPAC Name: 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)cc3N(C)C(=S)[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H25ClF3N7O3S/c1-12(29-14-9-28-30-20(35)18(14)22(24,25)26)11-36-6-3-17(34)32-4-5-33-16(10-32)21(37)31(2)15-7-13(23)8-27-19(15)33/h7-9,12,16H,3-6,10-11H2,1-2H3,(H2,29,30,35)/t12-,16+/m0/s1
• InChIKey: LQTGTDGOQUHTFM-BLLLJJGKSA-N
• XLogP: 2.54
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.00
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 166082660) is 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)cc3N(C)C(=S)[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is LQTGTDGOQUHTFM-BLLLJJGKSA-N. The full InChI is InChI=1S/C22H25ClF3N7O3S/c1-12(29-14-9-28-30-20(35)18(14)22(24,25)26)11-36-6-3-17(34)32-4-5-33-16(10-32)21(37)31(2)15-7-13(23)8-27-19(15)33/h7-9,12,16H,3-6,10-11H2,1-2H3,(H2,29,30,35)/t12-,16+/m0/s1.

What are the key properties of 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 560.00 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 166082660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).