(3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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

C23H28FN7OS — CID 126535574

IUPAC(3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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
SMILESCOc1cc(N2CC[C@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@H]32)ccc1F
InChIInChI=1S/C23H28FN7OS/c1-29-22(19-13-25-7-8-26-19)27-28-23(29)33-11-3-9-30-14-16-6-10-31(20(16)15-30)17-4-5-18(24)21(12-17)32-2/h4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2,1-2H3/t16-,20+/m0/s1
InChIKeyOMOJVKDXKKEFQT-OXJNMPFZSA-N
MW469.59 g/mol
LogP3.11
Rot. Bonds8

About (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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

(3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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 (PubChem CID 126535574) has the molecular formula C23H28FN7OS and a molecular weight of 469.59 g/mol. Its IUPAC name is (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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.

Molecular Properties

Compound Name(3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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
PubChem CID126535574
Molecular FormulaC23H28FN7OS
Molecular Weight469.59 g/mol
Exact Mass469.21
IUPAC Name(3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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
SMILESCOc1cc(N2CC[C@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@H]32)ccc1F
InChIInChI=1S/C23H28FN7OS/c1-29-22(19-13-25-7-8-26-19)27-28-23(29)33-11-3-9-30-14-16-6-10-31(20(16)15-30)17-4-5-18(24)21(12-17)32-2/h4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2,1-2H3/t16-,20+/m0/s1
InChIKeyOMOJVKDXKKEFQT-OXJNMPFZSA-N
XLogP3.11
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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?
The IUPAC name of (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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 126535574) is (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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.
What is the SMILES notation for (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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?
The canonical SMILES for (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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 is COc1cc(N2CC[C@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@H]32)ccc1F.
What is the InChIKey of (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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?
The InChIKey is OMOJVKDXKKEFQT-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H28FN7OS/c1-29-22(19-13-25-7-8-26-19)27-28-23(29)33-11-3-9-30-14-16-6-10-31(20(16)15-30)17-4-5-18(24)21(12-17)32-2/h4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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?
(3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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 has a molecular weight of 469.59 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(4-fluoro-3-methoxyphenyl)-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 is sourced from PubChem (CID 126535574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).