2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole

C79H91ClFN23O2S4 — CID 158294687

About 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole

2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole (PubChem CID 158294687) has the molecular formula C79H91ClFN23O2S4 and a molecular weight of 1577.47 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole
• PubChem CID: 158294687
• Molecular Formula: C79H91ClFN23O2S4
• Molecular Weight: 1577.47 g/mol
• Exact Mass: 1575.63
• IUPAC Name: 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole
• SMILES: CN1CCC2(CCCN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)C2)C1.CN1C[C@@H]2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4F)s3)C[C@@H]2C1.COc1cc(-c2cnn(C)c2)ccc1-c1nnc(N2CC3(CCCCC3)C2)s1.COc1cc(-c2cnn(C)c2)ccc1-c1nnc(N2CC3(CCCNC3)C2)s1
• InChI: InChI=1S/C21H25N5OS.C20H23ClN6S.C20H24N6OS.C18H19FN6S/c1-25-12-16(11-22-25)15-6-7-17(18(10-15)27-2)19-23-24-20(28-19)26-13-21(14-26)8-4-3-5-9-21;1-26-8-6-20(12-26)5-2-7-27(13-20)19-25-24-18(28-19)16-4-3-14(9-17(16)21)15-10-22-23-11-15;1-25-10-15(9-22-25)14-4-5-16(17(8-14)27-2)18-23-24-19(28-18)26-12-20(13-26)6-3-7-21-11-20;1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h6-7,10-12H,3-5,8-9,13-14H2,1-2H3;3-4,9-11H,2,5-8,12-13H2,1H3,(H,22,23);4-5,8-10,21H,3,6-7,11-13H2,1-2H3;2-6,13-14H,7-10H2,1H3,(H,20,21)/t;;;13-,14+
• InChIKey: GLTOASXPGYGJRC-QLWLOURJSA-N
• XLogP: 14.09
• TPSA: 246.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.47
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole?

The IUPAC name of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole (CID 158294687) is 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole is CN1CCC2(CCCN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)C2)C1.CN1C[C@@H]2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4F)s3)C[C@@H]2C1.COc1cc(-c2cnn(C)c2)ccc1-c1nnc(N2CC3(CCCCC3)C2)s1.COc1cc(-c2cnn(C)c2)ccc1-c1nnc(N2CC3(CCCNC3)C2)s1.

What is the InChIKey of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole?

The InChIKey is GLTOASXPGYGJRC-QLWLOURJSA-N. The full InChI is InChI=1S/C21H25N5OS.C20H23ClN6S.C20H24N6OS.C18H19FN6S/c1-25-12-16(11-22-25)15-6-7-17(18(10-15)27-2)19-23-24-20(28-19)26-13-21(14-26)8-4-3-5-9-21;1-26-8-6-20(12-26)5-2-7-27(13-20)19-25-24-18(28-19)16-4-3-14(9-17(16)21)15-10-22-23-11-15;1-25-10-15(9-22-25)14-4-5-16(17(8-14)27-2)18-23-24-19(28-18)26-12-20(13-26)6-3-7-21-11-20;1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h6-7,10-12H,3-5,8-9,13-14H2,1-2H3;3-4,9-11H,2,5-8,12-13H2,1H3,(H,22,23);4-5,8-10,21H,3,6-7,11-13H2,1-2H3;2-6,13-14H,7-10H2,1H3,(H,20,21)/t;;;13-,14+.

What are the key properties of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole?

2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole has a molecular weight of 1577.47 g/mol, XLogP of 14.09, 14 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-(2-azaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole;2-(2,8-diazaspiro[3.5]nonan-2-yl)-5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 158294687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).