(3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)

C25H25F9N4O8 — CID 155837298

About (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)

(3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155837298) has the molecular formula C25H25F9N4O8 and a molecular weight of 680.48 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837298
• Molecular Formula: C25H25F9N4O8
• Molecular Weight: 680.48 g/mol
• Exact Mass: 680.15
• IUPAC Name: (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(Nc1cccnc1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccccn2)C1.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/c24-19(22-15-5-3-7-20-11-15)14-10-18-17(6-9-25-18)23(12-14)13-16-4-1-2-8-21-16;3*3-2(4,5)1(6)7/h1-5,7-8,11,14,17-18H,6,9-10,12-13H2,(H,22,24);3*(H,6,7)/t14-,17+,18+;;;/m0.../s1
• InChIKey: CFCZCCVCGSTUCT-IQOXIXTKSA-N
• XLogP: 3.99
• TPSA: 179.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 155837298) is (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid) is O=C(Nc1cccnc1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccccn2)C1.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,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is CFCZCCVCGSTUCT-IQOXIXTKSA-N. The full InChI is InChI=1S/C19H22N4O2.3C2HF3O2/c24-19(22-15-5-3-7-20-11-15)14-10-18-17(6-9-25-18)23(12-14)13-16-4-1-2-8-21-16;3*3-2(4,5)1(6)7/h1-5,7-8,11,14,17-18H,6,9-10,12-13H2,(H,22,24);3*(H,6,7)/t14-,17+,18+;;;/m0.../s1.

What are the key properties of (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?

(3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 680.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).