5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide

C25H28F3N7OS — CID 126534469

IUPAC5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
SMILESCn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1ccc(C(N)=O)nc1
InChIInChI=1S/C25H28F3N7OS/c1-33-23(16-3-8-20(22(29)36)30-13-16)31-32-24(33)37-12-2-10-34-14-17-9-11-35(21(17)15-34)19-6-4-18(5-7-19)25(26,27)28/h3-8,13,17,21H,2,9-12,14-15H2,1H3,(H2,29,36)/t17-,21+/m0/s1
InChIKeyXTXKTQKZXFWQIP-LAUBAEHRSA-N
MW531.61 g/mol
LogP3.69
Rot. Bonds8

About 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide

5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide (PubChem CID 126534469) has the molecular formula C25H28F3N7OS and a molecular weight of 531.61 g/mol. Its IUPAC name is 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
PubChem CID126534469
Molecular FormulaC25H28F3N7OS
Molecular Weight531.61 g/mol
Exact Mass531.20
IUPAC Name5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
SMILESCn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1ccc(C(N)=O)nc1
InChIInChI=1S/C25H28F3N7OS/c1-33-23(16-3-8-20(22(29)36)30-13-16)31-32-24(33)37-12-2-10-34-14-17-9-11-35(21(17)15-34)19-6-4-18(5-7-19)25(26,27)28/h3-8,13,17,21H,2,9-12,14-15H2,1H3,(H2,29,36)/t17-,21+/m0/s1
InChIKeyXTXKTQKZXFWQIP-LAUBAEHRSA-N
XLogP3.69
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

CID 121304538
CID 121304538
CID 121304654
CID 121304654
CID 126534740
CID 126534740
CID 126532768
CID 126532768
CID 126533981
CID 126533981
CID 126534041
CID 126534041
CID 126534069
CID 126534069
CID 126534084
CID 126534084
1-(4-Methylphenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126534178
CID 126534195
CID 126534195
CID 126534291
CID 126534291
CID 126534466
CID 126534466

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide (CID 126534469) is 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide is Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1ccc(C(N)=O)nc1.
What is the InChIKey of 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
The InChIKey is XTXKTQKZXFWQIP-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H28F3N7OS/c1-33-23(16-3-8-20(22(29)36)30-13-16)31-32-24(33)37-12-2-10-34-14-17-9-11-35(21(17)15-34)19-6-4-18(5-7-19)25(26,27)28/h3-8,13,17,21H,2,9-12,14-15H2,1H3,(H2,29,36)/t17-,21+/m0/s1.
What are the key properties of 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126534469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).