2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)

C21H27F6N3O6 — CID 155838043

About 2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)

2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838043) has the molecular formula C21H27F6N3O6 and a molecular weight of 531.45 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155838043
• Molecular Formula: C21H27F6N3O6
• Molecular Weight: 531.45 g/mol
• Exact Mass: 531.18
• IUPAC Name: 2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N1C[C@@H]2COC[C@]2(CC(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3O2.2C2HF3O2/c1-13(2)20-9-15-10-22-12-17(15,11-20)6-16(21)19-8-14-4-3-5-18-7-14;2*3-2(4,5)1(6)7/h3-5,7,13,15H,6,8-12H2,1-2H3,(H,19,21);2*(H,6,7)/t15-,17+;;/m1../s1
• InChIKey: AZPYUEIGVMJPGN-CKDKJTBNSA-N
• XLogP: 2.71
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155838043) is 2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) is CC(C)N1C[C@@H]2COC[C@]2(CC(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is AZPYUEIGVMJPGN-CKDKJTBNSA-N. The full InChI is InChI=1S/C17H25N3O2.2C2HF3O2/c1-13(2)20-9-15-10-22-12-17(15,11-20)6-16(21)19-8-14-4-3-5-18-7-14;2*3-2(4,5)1(6)7/h3-5,7,13,15H,6,8-12H2,1-2H3,(H,19,21);2*(H,6,7)/t15-,17+;;/m1../s1.

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

2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).