5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one

C23H26FN5OS — CID 137025584

About 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one

5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 137025584) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• PubChem CID: 137025584
• Molecular Formula: C23H26FN5OS
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.18
• IUPAC Name: 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• SMILES: Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3)C2)nnc1-c1ccc(=O)[nH]c1
• InChI: InChI=1S/C23H26FN5OS/c1-28-21(17-5-8-20(30)25-14-17)26-27-22(28)31-12-2-10-29-11-9-23(15-29)13-19(23)16-3-6-18(24)7-4-16/h3-8,14,19H,2,9-13,15H2,1H3,(H,25,30)/t19-,23+/m1/s1
• InChIKey: OZVIIXPBWKVAAG-XXBNENTESA-N
• XLogP: 3.67
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The IUPAC name of 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 137025584) is 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

What is the SMILES notation for 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The canonical SMILES for 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3)C2)nnc1-c1ccc(=O)[nH]c1.

What is the InChIKey of 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The InChIKey is OZVIIXPBWKVAAG-XXBNENTESA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-28-21(17-5-8-20(30)25-14-17)26-27-22(28)31-12-2-10-29-11-9-23(15-29)13-19(23)16-3-6-18(24)7-4-16/h3-8,14,19H,2,9-13,15H2,1H3,(H,25,30)/t19-,23+/m1/s1.

What are the key properties of 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 439.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[(2R,3S)-2-(4-fluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137025584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).