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-2-carbonitrile

C25H25F3N6S — CID 121304474

IUPAC5-[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-2-carbonitrile
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C#N)nc1
InChIInChI=1S/C25H25F3N6S/c1-33-22(18-5-8-20(14-29)30-15-18)31-32-23(33)35-12-2-10-34-11-9-24(16-34)13-21(24)17-3-6-19(7-4-17)25(26,27)28/h3-8,15,21H,2,9-13,16H2,1H3/t21-,24+/m1/s1
InChIKeyLMYXDMLXVWZVJJ-QPPBQGQZSA-N
MW498.58 g/mol
LogP5.13
Rot. Bonds7

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-2-carbonitrile

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-2-carbonitrile (PubChem CID 121304474) has the molecular formula C25H25F3N6S and a molecular weight of 498.58 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-2-carbonitrile.

Molecular Properties

Compound Name5-[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-2-carbonitrile
PubChem CID121304474
Molecular FormulaC25H25F3N6S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name5-[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-2-carbonitrile
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C#N)nc1
InChIInChI=1S/C25H25F3N6S/c1-33-22(18-5-8-20(14-29)30-15-18)31-32-23(33)35-12-2-10-34-11-9-24(16-34)13-21(24)17-3-6-19(7-4-17)25(26,27)28/h3-8,15,21H,2,9-13,16H2,1H3/t21-,24+/m1/s1
InChIKeyLMYXDMLXVWZVJJ-QPPBQGQZSA-N
XLogP5.13
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-2-carbonitrile?
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-2-carbonitrile (CID 121304474) 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-2-carbonitrile.
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-2-carbonitrile?
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-2-carbonitrile is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C#N)nc1.
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-2-carbonitrile?
The InChIKey is LMYXDMLXVWZVJJ-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H25F3N6S/c1-33-22(18-5-8-20(14-29)30-15-18)31-32-23(33)35-12-2-10-34-11-9-24(16-34)13-21(24)17-3-6-19(7-4-17)25(26,27)28/h3-8,15,21H,2,9-13,16H2,1H3/t21-,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-2-carbonitrile?
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-2-carbonitrile has a molecular weight of 498.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 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-2-carbonitrile is sourced from PubChem (CID 121304474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).