1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O7 — CID 155830244

About 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)

1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830244) has the molecular formula C22H29F6N3O7 and a molecular weight of 561.48 g/mol. Its IUPAC name is 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830244
• Molecular Formula: C22H29F6N3O7
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.19
• IUPAC Name: 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CC(=O)N1CC[C@H]2OCC[C@@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N3O3.2C2HF3O2/c1-20(2)11-17(22)21-8-5-16-18(13-21,6-9-24-16)14-23-12-15-4-3-7-19-10-15;2*3-2(4,5)1(6)7/h3-4,7,10,16H,5-6,8-9,11-14H2,1-2H3;2*(H,6,7)/t16-,18+;;/m1../s1
• InChIKey: WDTDRELTXDYDOK-UFUZANHXSA-N
• XLogP: 2.43
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155830244) is 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)N1CC[C@H]2OCC[C@@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WDTDRELTXDYDOK-UFUZANHXSA-N. The full InChI is InChI=1S/C18H27N3O3.2C2HF3O2/c1-20(2)11-17(22)21-8-5-16-18(13-21,6-9-24-16)14-23-12-15-4-3-7-19-10-15;2*3-2(4,5)1(6)7/h3-4,7,10,16H,5-6,8-9,11-14H2,1-2H3;2*(H,6,7)/t16-,18+;;/m1../s1.

What are the key properties of 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?

1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).