[(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O7 — CID 155845771

About [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845771) has the molecular formula C22H27F6N3O7 and a molecular weight of 559.46 g/mol. Its IUPAC name is [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845771
• Molecular Formula: C22H27F6N3O7
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.18
• IUPAC Name: [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1)N1CCOCC1
• InChI: InChI=1S/C18H25N3O3.2C2HF3O2/c22-18(20-9-11-23-12-10-20)17-2-1-15-16(24-17)5-8-21(15)13-14-3-6-19-7-4-14;2*3-2(4,5)1(6)7/h3-4,6-7,15-17H,1-2,5,8-13H2;2*(H,6,7)/t15-,16-,17-;;/m1../s1
• InChIKey: AWIMXHKXXNSQBN-HYVHFNLTSA-N
• XLogP: 2.33
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155845771) is [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1)N1CCOCC1.

What is the InChIKey of [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AWIMXHKXXNSQBN-HYVHFNLTSA-N. The full InChI is InChI=1S/C18H25N3O3.2C2HF3O2/c22-18(20-9-11-23-12-10-20)17-2-1-15-16(24-17)5-8-21(15)13-14-3-6-19-7-4-14;2*3-2(4,5)1(6)7/h3-4,6-7,15-17H,1-2,5,8-13H2;2*(H,6,7)/t15-,16-,17-;;/m1../s1.

What are the key properties of [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.46 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).