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

C25H27F3N6OS — CID 121304627

About 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-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-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide (PubChem CID 121304627) 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-5-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-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
• PubChem CID: 121304627
• 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-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
• SMILES: Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cncc(C(N)=O)c1
• InChI: InChI=1S/C25H27F3N6OS/c1-33-22(18-11-17(21(29)35)13-30-14-18)31-32-23(33)36-10-2-8-34-9-7-24(15-34)12-20(24)16-3-5-19(6-4-16)25(26,27)28/h3-6,11,13-14,20H,2,7-10,12,15H2,1H3,(H2,29,35)/t20-,24+/m1/s1
• InChIKey: JVZGREXNJZVCNO-YKSBVNFPSA-N
• XLogP: 4.36
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• 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	4.36
H-Bond Donors ≤ 5	1
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-5-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-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide (CID 121304627) is 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-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-5-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-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)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-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide?

The InChIKey is JVZGREXNJZVCNO-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H27F3N6OS/c1-33-22(18-11-17(21(29)35)13-30-14-18)31-32-23(33)36-10-2-8-34-9-7-24(15-34)12-20(24)16-3-5-19(6-4-16)25(26,27)28/h3-6,11,13-14,20H,2,7-10,12,15H2,1H3,(H2,29,35)/t20-,24+/m1/s1.

What are the key properties of 5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-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-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 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-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121304627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).