5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide

C25H27F3N6OS — CID 150734019

About 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide

5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide (PubChem CID 150734019) has the molecular formula C25H27F3N6OS and a molecular weight of 516.59 g/mol. Its IUPAC name is 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
• PubChem CID: 150734019
• Molecular Formula: C25H27F3N6OS
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.19
• IUPAC Name: 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
• SMILES: Cn1c(SCCC[C@]2(c3ccc(C(F)(F)F)cc3)C[C@]23CCNC3)nnc1-c1cncc(C(N)=O)c1
• InChI: InChI=1S/C25H27F3N6OS/c1-34-21(17-11-16(20(29)35)12-31-13-17)32-33-22(34)36-10-2-7-24(14-23(24)8-9-30-15-23)18-3-5-19(6-4-18)25(26,27)28/h3-6,11-13,30H,2,7-10,14-15H2,1H3,(H2,29,35)/t23-,24+/m0/s1
• InChIKey: JSLBOMIBQNMMKP-BJKOFHAPSA-N
• XLogP: 4.19
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide?

The IUPAC name of 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide (CID 150734019) is 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide is Cn1c(SCCC[C@]2(c3ccc(C(F)(F)F)cc3)C[C@]23CCNC3)nnc1-c1cncc(C(N)=O)c1.

What is the InChIKey of 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide?

The InChIKey is JSLBOMIBQNMMKP-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H27F3N6OS/c1-34-21(17-11-16(20(29)35)12-31-13-17)32-33-22(34)36-10-2-7-24(14-23(24)8-9-30-15-23)18-3-5-19(6-4-18)25(26,27)28/h3-6,11-13,30H,2,7-10,14-15H2,1H3,(H2,29,35)/t23-,24+/m0/s1.

What are the key properties of 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide?

5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 150734019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).