5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C23H26F3N7OS — CID 126533453

IUPAC5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCN(c4ccc(OC(F)(F)F)cc4)C3C2)nnc1-c1cnccn1
InChIInChI=1S/C23H26F3N7OS/c1-31-21(19-13-27-8-9-28-19)29-30-22(31)35-12-2-10-32-14-16-7-11-33(20(16)15-32)17-3-5-18(6-4-17)34-23(24,25)26/h3-6,8-9,13,16,20H,2,7,10-12,14-15H2,1H3
InChIKeyKNAFTDDIPPEGMH-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.86
Rot. Bonds8

About 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126533453) has the molecular formula C23H26F3N7OS and a molecular weight of 505.57 g/mol. Its IUPAC name is 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126533453
Molecular FormulaC23H26F3N7OS
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCN(c4ccc(OC(F)(F)F)cc4)C3C2)nnc1-c1cnccn1
InChIInChI=1S/C23H26F3N7OS/c1-31-21(19-13-27-8-9-28-19)29-30-22(31)35-12-2-10-32-14-16-7-11-33(20(16)15-32)17-3-5-18(6-4-17)34-23(24,25)26/h3-6,8-9,13,16,20H,2,7,10-12,14-15H2,1H3
InChIKeyKNAFTDDIPPEGMH-UHFFFAOYSA-N
XLogP3.86
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126533453) is 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2CC3CCN(c4ccc(OC(F)(F)F)cc4)C3C2)nnc1-c1cnccn1.
What is the InChIKey of 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is KNAFTDDIPPEGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7OS/c1-31-21(19-13-27-8-9-28-19)29-30-22(31)35-12-2-10-32-14-16-7-11-33(20(16)15-32)17-3-5-18(6-4-17)34-23(24,25)26/h3-6,8-9,13,16,20H,2,7,10-12,14-15H2,1H3.
What are the key properties of 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 505.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126533453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).