(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

C25H30F3N7S — CID 126566262

IUPAC(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
SMILESCn1c(SCCCN2C[C@]3(C)CCN(c4ccc(C(F)(F)F)cc4)[C@]3(C)C2)nnc1-c1ccncn1
InChIInChI=1S/C25H30F3N7S/c1-23-10-13-35(19-7-5-18(6-8-19)25(26,27)28)24(23,2)16-34(15-23)12-4-14-36-22-32-31-21(33(22)3)20-9-11-29-17-30-20/h5-9,11,17H,4,10,12-16H2,1-3H3/t23-,24+/m0/s1
InChIKeyPGVMPMFLYTXXHW-BJKOFHAPSA-N
MW517.63 g/mol
LogP4.76
Rot. Bonds7

About (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

(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 (PubChem CID 126566262) has the molecular formula C25H30F3N7S and a molecular weight of 517.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126566262
Molecular FormulaC25H30F3N7S
Molecular Weight517.63 g/mol
Exact Mass517.22
IUPAC Name(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
SMILESCn1c(SCCCN2C[C@]3(C)CCN(c4ccc(C(F)(F)F)cc4)[C@]3(C)C2)nnc1-c1ccncn1
InChIInChI=1S/C25H30F3N7S/c1-23-10-13-35(19-7-5-18(6-8-19)25(26,27)28)24(23,2)16-34(15-23)12-4-14-36-22-32-31-21(33(22)3)20-9-11-29-17-30-20/h5-9,11,17H,4,10,12-16H2,1-3H3/t23-,24+/m0/s1
InChIKeyPGVMPMFLYTXXHW-BJKOFHAPSA-N
XLogP4.76
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
CID 11477018
(1S,5R)-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11751828
CID 121304705
CID 121304705
CID 121315244
CID 121315244
CID 126534740
CID 126534740
5-[3-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126535470
N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 662880
4-ethyl-3-[(4-fluorobenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768229
N,N-dimethyl-4-(3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 938542
CID 121304474
CID 121304474
(2R,3S)-5-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304477
(2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304488

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(SCCCN2C[C@]3(C)CCN(c4ccc(C(F)(F)F)cc4)[C@]3(C)C2)nnc1-c1ccncn1.
What is the InChIKey of (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?
The InChIKey is PGVMPMFLYTXXHW-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H30F3N7S/c1-23-10-13-35(19-7-5-18(6-8-19)25(26,27)28)24(23,2)16-34(15-23)12-4-14-36-22-32-31-21(33(22)3)20-9-11-29-17-30-20/h5-9,11,17H,4,10,12-16H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126566262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).