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

C23H27FN6OS — CID 126533847

IUPAC4-[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
SMILESCn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1
InChIInChI=1S/C23H27FN6OS/c1-28-22(16-7-9-25-21(31)13-16)26-27-23(28)32-12-2-10-29-14-17-8-11-30(20(17)15-29)19-5-3-18(24)4-6-19/h3-7,9,13,17,20H,2,8,10-12,14-15H2,1H3,(H,25,31)
InChIKeyLHVNTWQOJGSYCB-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.00
Rot. Bonds7

About 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

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 (PubChem CID 126533847) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID126533847
Molecular FormulaC23H27FN6OS
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC Name4-[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
SMILESCn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1
InChIInChI=1S/C23H27FN6OS/c1-28-22(16-7-9-25-21(31)13-16)26-27-23(28)32-12-2-10-29-14-17-8-11-30(20(17)15-29)19-5-3-18(24)4-6-19/h3-7,9,13,17,20H,2,8,10-12,14-15H2,1H3,(H,25,31)
InChIKeyLHVNTWQOJGSYCB-UHFFFAOYSA-N
XLogP3.00
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1.
What is the InChIKey of 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?
The InChIKey is LHVNTWQOJGSYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6OS/c1-28-22(16-7-9-25-21(31)13-16)26-27-23(28)32-12-2-10-29-14-17-8-11-30(20(17)15-29)19-5-3-18(24)4-6-19/h3-7,9,13,17,20H,2,8,10-12,14-15H2,1H3,(H,25,31).
What are the key properties of 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?
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 has a molecular weight of 454.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126533847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).