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

C23H28F2N6OS — CID 154985793

IUPAC4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESCN1C(c2cc[nH]c(=O)c2)=NNC1SCCCN1CC2CCN(c3c(F)cccc3F)C2C1
InChIInChI=1S/C23H28F2N6OS/c1-29-22(15-6-8-26-20(32)12-15)27-28-23(29)33-11-3-9-30-13-16-7-10-31(19(16)14-30)21-17(24)4-2-5-18(21)25/h2,4-6,8,12,16,19,23,28H,3,7,9-11,13-14H2,1H3,(H,26,32)
InChIKeyGYPBOUCDAGTHAC-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.47
Rot. Bonds7

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

4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 154985793) has the molecular formula C23H28F2N6OS and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one
PubChem CID154985793
Molecular FormulaC23H28F2N6OS
Molecular Weight474.58 g/mol
Exact Mass474.20
IUPAC Name4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESCN1C(c2cc[nH]c(=O)c2)=NNC1SCCCN1CC2CCN(c3c(F)cccc3F)C2C1
InChIInChI=1S/C23H28F2N6OS/c1-29-22(15-6-8-26-20(32)12-15)27-28-23(29)33-11-3-9-30-13-16-7-10-31(19(16)14-30)21-17(24)4-2-5-18(21)25/h2,4-6,8,12,16,19,23,28H,3,7,9-11,13-14H2,1H3,(H,26,32)
InChIKeyGYPBOUCDAGTHAC-UHFFFAOYSA-N
XLogP2.47
TPSA66.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 154985793) is 4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one is CN1C(c2cc[nH]c(=O)c2)=NNC1SCCCN1CC2CCN(c3c(F)cccc3F)C2C1.
What is the InChIKey of 4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The InChIKey is GYPBOUCDAGTHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6OS/c1-29-22(15-6-8-26-20(32)12-15)27-28-23(29)33-11-3-9-30-13-16-7-10-31(19(16)14-30)21-17(24)4-2-5-18(21)25/h2,4-6,8,12,16,19,23,28H,3,7,9-11,13-14H2,1H3,(H,26,32).
What are the key properties of 4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 474.58 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,5-dihydro-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 154985793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).