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

C23H25F6N3O7 — CID 155829213

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

(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829213) has the molecular formula C23H25F6N3O7 and a molecular weight of 569.46 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829213
• Molecular Formula: C23H25F6N3O7
• Molecular Weight: 569.46 g/mol
• Exact Mass: 569.16
• IUPAC Name: (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCc1ccco1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccncc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O3.2C2HF3O2/c23-19(21-11-16-2-1-8-24-16)15-10-18-17(5-9-25-18)22(13-15)12-14-3-6-20-7-4-14;2*3-2(4,5)1(6)7/h1-4,6-8,15,17-18H,5,9-13H2,(H,21,23);2*(H,6,7)/t15-,17+,18+;;/m0../s1
• InChIKey: QGDIYHQOAKNCER-AZVNSBTFSA-N
• XLogP: 3.24
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155829213) is (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1ccco1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccncc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is QGDIYHQOAKNCER-AZVNSBTFSA-N. The full InChI is InChI=1S/C19H23N3O3.2C2HF3O2/c23-19(21-11-16-2-1-8-24-16)15-10-18-17(5-9-25-18)22(13-15)12-14-3-6-20-7-4-14;2*3-2(4,5)1(6)7/h1-4,6-8,15,17-18H,5,9-13H2,(H,21,23);2*(H,6,7)/t15-,17+,18+;;/m0../s1.

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

(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).