(4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O6 — CID 155845195

About (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845195) has the molecular formula C22H25F6N3O6 and a molecular weight of 541.45 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845195
• Molecular Formula: C22H25F6N3O6
• Molecular Weight: 541.45 g/mol
• Exact Mass: 541.16
• IUPAC Name: (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N[C@@H]2CN(Cc3ccoc3)C[C@@H]3CCCO[C@@H]32)nc1
• InChI: InChI=1S/C18H23N3O2.2C2HF3O2/c1-2-7-19-17(5-1)20-16-12-21(10-14-6-9-22-13-14)11-15-4-3-8-23-18(15)16;2*3-2(4,5)1(6)7/h1-2,5-7,9,13,15-16,18H,3-4,8,10-12H2,(H,19,20);2*(H,6,7)/t15-,16+,18-;;/m0../s1
• InChIKey: BTQWMZBNQPIRQG-ZTOPXDHESA-N
• XLogP: 4.03
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 155845195) is (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N[C@@H]2CN(Cc3ccoc3)C[C@@H]3CCCO[C@@H]32)nc1.

What is the InChIKey of (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BTQWMZBNQPIRQG-ZTOPXDHESA-N. The full InChI is InChI=1S/C18H23N3O2.2C2HF3O2/c1-2-7-19-17(5-1)20-16-12-21(10-14-6-9-22-13-14)11-15-4-3-8-23-18(15)16;2*3-2(4,5)1(6)7/h1-2,5-7,9,13,15-16,18H,3-4,8,10-12H2,(H,19,20);2*(H,6,7)/t15-,16+,18-;;/m0../s1.

What are the key properties of (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

(4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).