(3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole

C24H28F3N7S — CID 126565886

IUPAC(3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@@H]3N(c4ccc(C(F)(F)F)cc4)CC[C@]3(C)C2)nnc1-c1cnccn1
InChIInChI=1S/C24H28F3N7S/c1-23-8-12-34(18-6-4-17(5-7-18)24(25,26)27)20(23)15-33(16-23)11-3-13-35-22-31-30-21(32(22)2)19-14-28-9-10-29-19/h4-7,9-10,14,20H,3,8,11-13,15-16H2,1-2H3/t20-,23+/m0/s1
InChIKeyOAMVLCIHWHLFKY-NZQKXSOJSA-N
MW503.60 g/mol
LogP4.37
Rot. Bonds7

About (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole

(3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 126565886) has the molecular formula C24H28F3N7S and a molecular weight of 503.60 g/mol. Its IUPAC name is (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID126565886
Molecular FormulaC24H28F3N7S
Molecular Weight503.60 g/mol
Exact Mass503.21
IUPAC Name(3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@@H]3N(c4ccc(C(F)(F)F)cc4)CC[C@]3(C)C2)nnc1-c1cnccn1
InChIInChI=1S/C24H28F3N7S/c1-23-8-12-34(18-6-4-17(5-7-18)24(25,26)27)20(23)15-33(16-23)11-3-13-35-22-31-30-21(32(22)2)19-14-28-9-10-29-19/h4-7,9-10,14,20H,3,8,11-13,15-16H2,1-2H3/t20-,23+/m0/s1
InChIKeyOAMVLCIHWHLFKY-NZQKXSOJSA-N
XLogP4.37
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 126566230
4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 126565861
(2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
CID 138492139
(3aS,6aS)-3a,6a-dimethyl-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole
CID 126566262
(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
CID 126570455
(3aR,6aR)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533644
5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126534764
(1S,5R)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 44626841
5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride
CID 145071925
4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 126566361
4-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 44626929
5-[5-[3-[(3aR,7aS)-1-[4-(trifluoromethyl)phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;dihydrochloride
CID 145242274

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole (CID 126565886) is (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2C[C@@H]3N(c4ccc(C(F)(F)F)cc4)CC[C@]3(C)C2)nnc1-c1cnccn1.
What is the InChIKey of (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is OAMVLCIHWHLFKY-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H28F3N7S/c1-23-8-12-34(18-6-4-17(5-7-18)24(25,26)27)20(23)15-33(16-23)11-3-13-35-22-31-30-21(32(22)2)19-14-28-9-10-29-19/h4-7,9-10,14,20H,3,8,11-13,15-16H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 503.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126565886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).