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

C25H28F3N5OS — CID 121304574

IUPAC1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccn(C)c(=O)c1
InChIInChI=1S/C25H28F3N5OS/c1-31-11-8-18(14-21(31)34)22-29-30-23(32(22)2)35-13-3-10-33-12-9-24(16-33)15-20(24)17-4-6-19(7-5-17)25(26,27)28/h4-8,11,14,20H,3,9-10,12-13,15-16H2,1-2H3/t20-,24+/m1/s1
InChIKeyJVGDBVAGMMZAGB-YKSBVNFPSA-N
MW503.59 g/mol
LogP4.56
Rot. Bonds7

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

1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one (PubChem CID 121304574) has the molecular formula C25H28F3N5OS and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
PubChem CID121304574
Molecular FormulaC25H28F3N5OS
Molecular Weight503.59 g/mol
Exact Mass503.20
IUPAC Name1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccn(C)c(=O)c1
InChIInChI=1S/C25H28F3N5OS/c1-31-11-8-18(14-21(31)34)22-29-30-23(32(22)2)35-13-3-10-33-12-9-24(16-33)15-20(24)17-4-6-19(7-5-17)25(26,27)28/h4-8,11,14,20H,3,9-10,12-13,15-16H2,1-2H3/t20-,24+/m1/s1
InChIKeyJVGDBVAGMMZAGB-YKSBVNFPSA-N
XLogP4.56
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one with MolForge

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Related Compounds

CID 121304408
CID 121304408
CID 121304414
CID 121304414
CID 121304426
CID 121304426
CID 121304437
CID 121304437
(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 44626744
CID 121304467
CID 121304467
CID 121304500
CID 121304500
US10239870, Example 112
CID 121304598
CID 121304685
CID 121304685
CID 121304754
CID 121304754
US10239870, Example 79
CID 121304407
US10239870, Example 93
CID 121304543

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one (CID 121304574) is 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccn(C)c(=O)c1.
What is the InChIKey of 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one?
The InChIKey is JVGDBVAGMMZAGB-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H28F3N5OS/c1-31-11-8-18(14-21(31)34)22-29-30-23(32(22)2)35-13-3-10-33-12-9-24(16-33)15-20(24)17-4-6-19(7-5-17)25(26,27)28/h4-8,11,14,20H,3,9-10,12-13,15-16H2,1-2H3/t20-,24+/m1/s1.
What are the key properties of 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one?
1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one has a molecular weight of 503.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one is sourced from PubChem (CID 121304574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).