(4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C24H29F6N3O6 — CID 171696198

About (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

(4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696198) has the molecular formula C24H29F6N3O6 and a molecular weight of 569.50 g/mol. Its IUPAC name is (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171696198
• Molecular Formula: C24H29F6N3O6
• Molecular Weight: 569.50 g/mol
• Exact Mass: 569.20
• IUPAC Name: (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CO[C@H]1CCN(Cc2ccc(C)o2)[C@@H]2CN(Cc3cccnc3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N3O2.2C2HF3O2/c1-15-5-6-17(25-15)12-23-9-7-20(24-2)18-13-22(14-19(18)23)11-16-4-3-8-21-10-16;2*3-2(4,5)1(6)7/h3-6,8,10,18-20H,7,9,11-14H2,1-2H3;2*(H,6,7)/t18-,19+,20-;;/m0../s1
• InChIKey: AWIWKAGPQVMBOQ-XNPILMQJSA-N
• XLogP: 3.97
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 171696198) is (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is CO[C@H]1CCN(Cc2ccc(C)o2)[C@@H]2CN(Cc3cccnc3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AWIWKAGPQVMBOQ-XNPILMQJSA-N. The full InChI is InChI=1S/C20H27N3O2.2C2HF3O2/c1-15-5-6-17(25-15)12-23-9-7-20(24-2)18-13-22(14-19(18)23)11-16-4-3-8-21-10-16;2*3-2(4,5)1(6)7/h3-6,8,10,18-20H,7,9,11-14H2,1-2H3;2*(H,6,7)/t18-,19+,20-;;/m0../s1.

What are the key properties of (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

(4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).