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

C24H27F3N6OS — CID 126534859

IUPAC1-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
SMILESCn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1ccn(C)c(=O)c1
InChIInChI=1S/C24H27F3N6OS/c1-30-7-4-15(10-21(30)34)23-28-29-24(31(23)2)35-9-3-6-32-13-16-5-8-33(20(16)14-32)22-18(26)11-17(25)12-19(22)27/h4,7,10-12,16,20H,3,5-6,8-9,13-14H2,1-2H3
InChIKeyZRQADOCXGLFZJC-UHFFFAOYSA-N
MW504.58 g/mol
LogP3.29
Rot. Bonds7

About 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

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 (PubChem CID 126534859) has the molecular formula C24H27F3N6OS and a molecular weight of 504.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID126534859
Molecular FormulaC24H27F3N6OS
Molecular Weight504.58 g/mol
Exact Mass504.19
IUPAC Name1-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
SMILESCn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1ccn(C)c(=O)c1
InChIInChI=1S/C24H27F3N6OS/c1-30-7-4-15(10-21(30)34)23-28-29-24(31(23)2)35-9-3-6-32-13-16-5-8-33(20(16)14-32)22-18(26)11-17(25)12-19(22)27/h4,7,10-12,16,20H,3,5-6,8-9,13-14H2,1-2H3
InChIKeyZRQADOCXGLFZJC-UHFFFAOYSA-N
XLogP3.29
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1ccn(C)c(=O)c1.
What is the InChIKey of 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?
The InChIKey is ZRQADOCXGLFZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6OS/c1-30-7-4-15(10-21(30)34)23-28-29-24(31(23)2)35-9-3-6-32-13-16-5-8-33(20(16)14-32)22-18(26)11-17(25)12-19(22)27/h4,7,10-12,16,20H,3,5-6,8-9,13-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 504.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126534859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).