4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one

C24H27F3N6OS — CID 126534204

IUPAC4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESCn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1
InChIInChI=1S/C24H27F3N6OS/c1-31-22(16-7-9-28-21(34)13-16)29-30-23(31)35-12-2-10-32-14-17-8-11-33(20(17)15-32)19-5-3-18(4-6-19)24(25,26)27/h3-7,9,13,17,20H,2,8,10-12,14-15H2,1H3,(H,28,34)
InChIKeyCRAJXQNFXAOYDL-UHFFFAOYSA-N
MW504.58 g/mol
LogP3.88
Rot. Bonds7

About 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one

4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 126534204) has the molecular formula C24H27F3N6OS and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
PubChem CID126534204
Molecular FormulaC24H27F3N6OS
Molecular Weight504.58 g/mol
Exact Mass504.19
IUPAC Name4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESCn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1
InChIInChI=1S/C24H27F3N6OS/c1-31-22(16-7-9-28-21(34)13-16)29-30-23(31)35-12-2-10-32-14-17-8-11-33(20(17)15-32)19-5-3-18(4-6-19)24(25,26)27/h3-7,9,13,17,20H,2,8,10-12,14-15H2,1H3,(H,28,34)
InChIKeyCRAJXQNFXAOYDL-UHFFFAOYSA-N
XLogP3.88
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

CID 126533810
CID 126533810
CID 126534182
CID 126534182
4-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 126533847
4-[5-[3-[1-(4-Fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 126534441
1-Methyl-4-[4-methyl-5-[3-[1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
CID 126534859
CID 126535075
CID 126535075
CID 137040409
CID 137040409
US10273244, Example 59
CID 126534020
US10273244, Example 60
CID 126565818
US10273244, Example 178
CID 145995580
2-[4-Ethyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 865845
US10273244, Example 34
CID 126533984

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 126534204) is 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one is Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1.
What is the InChIKey of 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The InChIKey is CRAJXQNFXAOYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6OS/c1-31-22(16-7-9-28-21(34)13-16)29-30-23(31)35-12-2-10-32-14-17-8-11-33(20(17)15-32)19-5-3-18(4-6-19)24(25,26)27/h3-7,9,13,17,20H,2,8,10-12,14-15H2,1H3,(H,28,34).
What are the key properties of 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 504.58 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 126534204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).