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]pyrazine-2-carboxamide

C24H26F3N7OS — CID 121304599

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]pyrazine-2-carboxamide
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cnc(C(N)=O)cn1
InChIInChI=1S/C24H26F3N7OS/c1-33-21(19-13-29-18(12-30-19)20(28)35)31-32-22(33)36-10-2-8-34-9-7-23(14-34)11-17(23)15-3-5-16(6-4-15)24(25,26)27/h3-6,12-13,17H,2,7-11,14H2,1H3,(H2,28,35)/t17-,23+/m1/s1
InChIKeyREOIANOERYLQGC-HXOBKFHXSA-N
MW517.58 g/mol
LogP3.75
Rot. Bonds8

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]pyrazine-2-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]pyrazine-2-carboxamide (PubChem CID 121304599) has the molecular formula C24H26F3N7OS and a molecular weight of 517.58 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]pyrazine-2-carboxamide.

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]pyrazine-2-carboxamide
PubChem CID121304599
Molecular FormulaC24H26F3N7OS
Molecular Weight517.58 g/mol
Exact Mass517.19
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]pyrazine-2-carboxamide
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cnc(C(N)=O)cn1
InChIInChI=1S/C24H26F3N7OS/c1-33-21(19-13-29-18(12-30-19)20(28)35)31-32-22(33)36-10-2-8-34-9-7-23(14-34)11-17(23)15-3-5-16(6-4-15)24(25,26)27/h3-6,12-13,17H,2,7-11,14H2,1H3,(H2,28,35)/t17-,23+/m1/s1
InChIKeyREOIANOERYLQGC-HXOBKFHXSA-N
XLogP3.75
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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]pyrazine-2-carboxamide with MolForge

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Related Compounds

CID 11260032
CID 11260032
CID 121304499
CID 121304499
CID 121304538
CID 121304538
CID 121304654
CID 121304654
CID 121315244
CID 121315244
(2R,3S)-5-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304477
(2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304488
CID 132141173
CID 132141173
CID 132156412
CID 132156412
US10239870, Example 190
CID 121304420
US10239870, Example 191
CID 121304434
US10239870, Example 189
CID 121304521

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]pyrazine-2-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]pyrazine-2-carboxamide (CID 121304599) 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]pyrazine-2-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]pyrazine-2-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]pyrazine-2-carboxamide is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cnc(C(N)=O)cn1.
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]pyrazine-2-carboxamide?
The InChIKey is REOIANOERYLQGC-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H26F3N7OS/c1-33-21(19-13-29-18(12-30-19)20(28)35)31-32-22(33)36-10-2-8-34-9-7-23(14-34)11-17(23)15-3-5-16(6-4-15)24(25,26)27/h3-6,12-13,17H,2,7-11,14H2,1H3,(H2,28,35)/t17-,23+/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]pyrazine-2-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]pyrazine-2-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]pyrazine-2-carboxamide is sourced from PubChem (CID 121304599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).