(3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H24F6N2O7 — CID 155824758

About (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824758) has the molecular formula C22H24F6N2O7 and a molecular weight of 542.43 g/mol. Its IUPAC name is (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824758
• Molecular Formula: C22H24F6N2O7
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.15
• IUPAC Name: (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2C[C@H](Oc3cccnc3)[C@H]3OCCC[C@@H]32)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22N2O3.2C2HF3O2/c1-13-6-7-15(22-13)11-20-12-17(18-16(20)5-3-9-21-18)23-14-4-2-8-19-10-14;2*3-2(4,5)1(6)7/h2,4,6-8,10,16-18H,3,5,9,11-12H2,1H3;2*(H,6,7)/t16-,17-,18-;;/m0../s1
• InChIKey: VAQADCVOZBFLII-ZUIPZQNBSA-N
• XLogP: 4.06
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155824758) is (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2C[C@H](Oc3cccnc3)[C@H]3OCCC[C@@H]32)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VAQADCVOZBFLII-ZUIPZQNBSA-N. The full InChI is InChI=1S/C18H22N2O3.2C2HF3O2/c1-13-6-7-15(22-13)11-20-12-17(18-16(20)5-3-9-21-18)23-14-4-2-8-19-10-14;2*3-2(4,5)1(6)7/h2,4,6-8,10,16-18H,3,5,9,11-12H2,1H3;2*(H,6,7)/t16-,17-,18-;;/m0../s1.

What are the key properties of (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).