(3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H24F6N4O6 — CID 155847894

About (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847894) has the molecular formula C22H24F6N4O6 and a molecular weight of 554.44 g/mol. Its IUPAC name is (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847894
• Molecular Formula: C22H24F6N4O6
• Molecular Weight: 554.44 g/mol
• Exact Mass: 554.16
• IUPAC Name: (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2C[C@@H]3COC[C@]3(Cc3nnc(C4CC4)o3)C2)c1
• InChI: InChI=1S/C18H22N4O2.2C2HF3O2/c1-2-13(7-19-5-1)8-22-9-15-10-23-12-18(15,11-22)6-16-20-21-17(24-16)14-3-4-14;2*3-2(4,5)1(6)7/h1-2,5,7,14-15H,3-4,6,8-12H2;2*(H,6,7)/t15-,18+;;/m1../s1
• InChIKey: UTYOVGAHYVHZHY-RZCPSWOESA-N
• XLogP: 3.30
• TPSA: 138.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155847894) is (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2C[C@@H]3COC[C@]3(Cc3nnc(C4CC4)o3)C2)c1.

What is the InChIKey of (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UTYOVGAHYVHZHY-RZCPSWOESA-N. The full InChI is InChI=1S/C18H22N4O2.2C2HF3O2/c1-2-13(7-19-5-1)8-22-9-15-10-23-12-18(15,11-22)6-16-20-21-17(24-16)14-3-4-14;2*3-2(4,5)1(6)7/h1-2,5,7,14-15H,3-4,6,8-12H2;2*(H,6,7)/t15-,18+;;/m1../s1.

What are the key properties of (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).