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

C24H27F3N6S — CID 121304731

IUPAC(2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCc1nccnc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3C(F)(F)F)C2)n1C
InChIInChI=1S/C24H27F3N6S/c1-16-20(29-10-9-28-16)21-30-31-22(32(21)2)34-13-5-11-33-12-8-23(15-33)14-19(23)17-6-3-4-7-18(17)24(25,26)27/h3-4,6-7,9-10,19H,5,8,11-15H2,1-2H3/t19-,23+/m1/s1
InChIKeyJZESQDJOXGUDHU-XXBNENTESA-N
MW488.58 g/mol
LogP4.96
Rot. Bonds7

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

(2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 121304731) has the molecular formula C24H27F3N6S and a molecular weight of 488.58 g/mol. Its IUPAC name is (2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
PubChem CID121304731
Molecular FormulaC24H27F3N6S
Molecular Weight488.58 g/mol
Exact Mass488.20
IUPAC Name(2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCc1nccnc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3C(F)(F)F)C2)n1C
InChIInChI=1S/C24H27F3N6S/c1-16-20(29-10-9-28-16)21-30-31-22(32(21)2)34-13-5-11-33-12-8-23(15-33)14-19(23)17-6-3-4-7-18(17)24(25,26)27/h3-4,6-7,9-10,19H,5,8,11-15H2,1-2H3/t19-,23+/m1/s1
InChIKeyJZESQDJOXGUDHU-XXBNENTESA-N
XLogP4.96
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (CID 121304731) is (2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is Cc1nccnc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3C(F)(F)F)C2)n1C.
What is the InChIKey of (2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The InChIKey is JZESQDJOXGUDHU-XXBNENTESA-N. The full InChI is InChI=1S/C24H27F3N6S/c1-16-20(29-10-9-28-16)21-30-31-22(32(21)2)34-13-5-11-33-12-8-23(15-33)14-19(23)17-6-3-4-7-18(17)24(25,26)27/h3-4,6-7,9-10,19H,5,8,11-15H2,1-2H3/t19-,23+/m1/s1.
What are the key properties of (2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
(2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 488.58 g/mol, XLogP of 4.96, 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-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).