(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride

C114H132Cl5F15N34OS5 — CID 158991071

About (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride

(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride (PubChem CID 158991071) has the molecular formula C114H132Cl5F15N34OS5 and a molecular weight of 2617.12 g/mol. Its IUPAC name is (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride.

Molecular Properties

• Compound Name: (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride
• PubChem CID: 158991071
• Molecular Formula: C114H132Cl5F15N34OS5
• Molecular Weight: 2617.12 g/mol
• Exact Mass: 2612.81
• IUPAC Name: (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride
• SMILES: COc1cc(N2CC[C@@H]3CN(CCCSc4nnc(-c5ccccn5)n4C)C[C@@H]32)ccc1F.Cl.Cl.Cl.Cl.Cl.Cn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1cnccn1.Cn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1cnccn1.Cn1c(SCCCN2CC3CCN(c4c(F)cccc4C(F)(F)F)C3C2)nnc1-c1cnccn1.Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4C(F)(F)F)C3C2)nnc1-c1cnccn1
• InChI: InChI=1S/C24H29FN6OS.2C23H25F4N7S.2C22H24F3N7S.5ClH/c1-29-23(20-6-3-4-10-26-20)27-28-24(29)33-13-5-11-30-15-17-9-12-31(21(17)16-30)18-7-8-19(25)22(14-18)32-2;1-32-21(18-12-28-6-7-29-18)30-31-22(32)35-10-2-8-33-13-15-5-9-34(20(15)14-33)19-4-3-16(24)11-17(19)23(25,26)27;1-32-21(18-12-28-7-8-29-18)30-31-22(32)35-11-3-9-33-13-15-6-10-34(19(15)14-33)20-16(23(25,26)27)4-2-5-17(20)24;2*1-30-21(18-11-26-4-5-27-18)28-29-22(30)33-8-2-6-31-12-14-3-7-32(19(14)13-31)20-16(24)9-15(23)10-17(20)25;;;;;/h3-4,6-8,10,14,17,21H,5,9,11-13,15-16H2,1-2H3;3-4,6-7,11-12,15,20H,2,5,8-10,13-14H2,1H3;2,4-5,7-8,12,15,19H,3,6,9-11,13-14H2,1H3;2*4-5,9-11,14,19H,2-3,6-8,12-13H2,1H3;5*1H/t17-,21+;;;;;;;;;/m1........./s1
• InChIKey: KWDDWYXDVAMHCK-FSNWRGHASA-N
• XLogP: 20.84
• TPSA: 311.19 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2617.12
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride?

The IUPAC name of (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride (CID 158991071) is (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride.

What is the SMILES notation for (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride?

The canonical SMILES for (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride is COc1cc(N2CC[C@@H]3CN(CCCSc4nnc(-c5ccccn5)n4C)C[C@@H]32)ccc1F.Cl.Cl.Cl.Cl.Cl.Cn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1cnccn1.Cn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1cnccn1.Cn1c(SCCCN2CC3CCN(c4c(F)cccc4C(F)(F)F)C3C2)nnc1-c1cnccn1.Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4C(F)(F)F)C3C2)nnc1-c1cnccn1.

What is the InChIKey of (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride?

The InChIKey is KWDDWYXDVAMHCK-FSNWRGHASA-N. The full InChI is InChI=1S/C24H29FN6OS.2C23H25F4N7S.2C22H24F3N7S.5ClH/c1-29-23(20-6-3-4-10-26-20)27-28-24(29)33-13-5-11-30-15-17-9-12-31(21(17)16-30)18-7-8-19(25)22(14-18)32-2;1-32-21(18-12-28-6-7-29-18)30-31-22(32)35-10-2-8-33-13-15-5-9-34(20(15)14-33)19-4-3-16(24)11-17(19)23(25,26)27;1-32-21(18-12-28-7-8-29-18)30-31-22(32)35-11-3-9-33-13-15-6-10-34(19(15)14-33)20-16(23(25,26)27)4-2-5-17(20)24;2*1-30-21(18-11-26-4-5-27-18)28-29-22(30)33-8-2-6-31-12-14-3-7-32(19(14)13-31)20-16(24)9-15(23)10-17(20)25;;;;;/h3-4,6-8,10,14,17,21H,5,9,11-13,15-16H2,1-2H3;3-4,6-7,11-12,15,20H,2,5,8-10,13-14H2,1H3;2,4-5,7-8,12,15,19H,3,6,9-11,13-14H2,1H3;2*4-5,9-11,14,19H,2-3,6-8,12-13H2,1H3;5*1H/t17-,21+;;;;;;;;;/m1........./s1.

What are the key properties of (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride?

(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride has a molecular weight of 2617.12 g/mol, XLogP of 20.84, 36 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;1-[2-fluoro-6-(trifluoromethyl)phenyl]-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;1-[4-fluoro-2-(trifluoromethyl)phenyl]-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;bis(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);pentahydrochloride is sourced from PubChem (CID 158991071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).