(2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

C23H27F3N6S — CID 121304705

About (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

(2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 121304705) has the molecular formula C23H27F3N6S and a molecular weight of 476.57 g/mol. Its IUPAC name is (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

• Compound Name: (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
• PubChem CID: 121304705
• Molecular Formula: C23H27F3N6S
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.20
• IUPAC Name: (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
• SMILES: Cn1nccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C
• InChI: InChI=1S/C23H27F3N6S/c1-30-20(19-8-10-27-31(19)2)28-29-21(30)33-13-3-11-32-12-9-22(15-32)14-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-8,10,18H,3,9,11-15H2,1-2H3/t18-,22+/m1/s1
• InChIKey: BADZIIJBCNPURN-GCJKJVERSA-N
• XLogP: 4.60
• TPSA: 51.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
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 (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?

The IUPAC name of (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (CID 121304705) is (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

What is the SMILES notation for (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?

The canonical SMILES for (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is Cn1nccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C.

What is the InChIKey of (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?

The InChIKey is BADZIIJBCNPURN-GCJKJVERSA-N. The full InChI is InChI=1S/C23H27F3N6S/c1-30-20(19-8-10-27-31(19)2)28-29-21(30)33-13-3-11-32-12-9-22(15-32)14-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-8,10,18H,3,9,11-15H2,1-2H3/t18-,22+/m1/s1.

What are the key properties of (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?

(2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 476.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).