(3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)

C25H25F9N4O8 — CID 127022519

About (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)

(3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022519) has the molecular formula C25H25F9N4O8 and a molecular weight of 680.48 g/mol. Its IUPAC name is (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022519
• Molecular Formula: C25H25F9N4O8
• Molecular Weight: 680.48 g/mol
• Exact Mass: 680.15
• IUPAC Name: (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCc1ccccn1)[C@]12COC[C@H]1CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H22N4O2.3C2HF3O2/c24-18(22-9-17-5-1-2-7-21-17)19-13-23(11-16(19)12-25-14-19)10-15-4-3-6-20-8-15;3*3-2(4,5)1(6)7/h1-8,16H,9-14H2,(H,22,24);3*(H,6,7)/t16-,19-;;;/m1.../s1
• InChIKey: GZSZQPBCQOHKQB-NRRVBYTCSA-N
• XLogP: 3.14
• TPSA: 179.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.48
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 127022519) is (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid) is O=C(NCc1ccccn1)[C@]12COC[C@H]1CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is GZSZQPBCQOHKQB-NRRVBYTCSA-N. The full InChI is InChI=1S/C19H22N4O2.3C2HF3O2/c24-18(22-9-17-5-1-2-7-21-17)19-13-23(11-16(19)12-25-14-19)10-15-4-3-6-20-8-15;3*3-2(4,5)1(6)7/h1-8,16H,9-14H2,(H,22,24);3*(H,6,7)/t16-,19-;;;/m1.../s1.

What are the key properties of (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)?

(3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 680.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).