4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one

C24H27F3N6OS — CID 126533756

IUPAC4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one
SMILESCc1c(-c2nnc(SCCCN3C[C@@H]4CCN[C@@H]4C3c3c(F)cc(F)cc3F)n2C)cc[nH]c1=O
InChIInChI=1S/C24H27F3N6OS/c1-13-16(5-7-29-23(13)34)22-30-31-24(32(22)2)35-9-3-8-33-12-14-4-6-28-20(14)21(33)19-17(26)10-15(25)11-18(19)27/h5,7,10-11,14,20-21,28H,3-4,6,8-9,12H2,1-2H3,(H,29,34)/t14-,20-,21?/m0/s1
InChIKeyPQVFTZJLROEQSQ-DOXMUZONSA-N
MW504.58 g/mol
LogP3.41
Rot. Bonds7

About 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one

4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one (PubChem CID 126533756) has the molecular formula C24H27F3N6OS and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one
PubChem CID126533756
Molecular FormulaC24H27F3N6OS
Molecular Weight504.58 g/mol
Exact Mass504.19
IUPAC Name4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one
SMILESCc1c(-c2nnc(SCCCN3C[C@@H]4CCN[C@@H]4C3c3c(F)cc(F)cc3F)n2C)cc[nH]c1=O
InChIInChI=1S/C24H27F3N6OS/c1-13-16(5-7-29-23(13)34)22-30-31-24(32(22)2)35-9-3-8-33-12-14-4-6-28-20(14)21(33)19-17(26)10-15(25)11-18(19)27/h5,7,10-11,14,20-21,28H,3-4,6,8-9,12H2,1-2H3,(H,29,34)/t14-,20-,21?/m0/s1
InChIKeyPQVFTZJLROEQSQ-DOXMUZONSA-N
XLogP3.41
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.41
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-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one?
The IUPAC name of 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one (CID 126533756) is 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one is Cc1c(-c2nnc(SCCCN3C[C@@H]4CCN[C@@H]4C3c3c(F)cc(F)cc3F)n2C)cc[nH]c1=O.
What is the InChIKey of 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one?
The InChIKey is PQVFTZJLROEQSQ-DOXMUZONSA-N. The full InChI is InChI=1S/C24H27F3N6OS/c1-13-16(5-7-29-23(13)34)22-30-31-24(32(22)2)35-9-3-8-33-12-14-4-6-28-20(14)21(33)19-17(26)10-15(25)11-18(19)27/h5,7,10-11,14,20-21,28H,3-4,6,8-9,12H2,1-2H3,(H,29,34)/t14-,20-,21?/m0/s1.
What are the key properties of 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one?
4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one has a molecular weight of 504.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 126533756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).