2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O5S — CID 155830598

About 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)

2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830598) has the molecular formula C21H24F6N4O5S and a molecular weight of 558.50 g/mol. Its IUPAC name is 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830598
• Molecular Formula: C21H24F6N4O5S
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.14
• IUPAC Name: 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nnc(N2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N4OS.2C2HF3O2/c1-13-19-20-16(23-13)21-9-15-3-2-6-17(15,11-21)12-22-10-14-4-7-18-8-5-14;2*3-2(4,5)1(6)7/h4-5,7-8,15H,2-3,6,9-12H2,1H3;2*(H,6,7)/t15-,17+;;/m1../s1
• InChIKey: HFWCCOMFDBYMNX-CKDKJTBNSA-N
• XLogP: 4.33
• TPSA: 125.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) (CID 155830598) is 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nnc(N2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HFWCCOMFDBYMNX-CKDKJTBNSA-N. The full InChI is InChI=1S/C17H22N4OS.2C2HF3O2/c1-13-19-20-16(23-13)21-9-15-3-2-6-17(15,11-21)12-22-10-14-4-7-18-8-5-14;2*3-2(4,5)1(6)7/h4-5,7-8,15H,2-3,6,9-12H2,1H3;2*(H,6,7)/t15-,17+;;/m1../s1.

What are the key properties of 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?

2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).