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

C22H27F6N3O6 — CID 155837778

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

[(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837778) has the molecular formula C22H27F6N3O6 and a molecular weight of 543.46 g/mol. Its IUPAC name is [(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837778
• Molecular Formula: C22H27F6N3O6
• Molecular Weight: 543.46 g/mol
• Exact Mass: 543.18
• IUPAC Name: [(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CO[C@H]1CCN(C(=O)C2CC2)[C@@H]2CN(Cc3ccncc3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O2.2C2HF3O2/c1-23-17-6-9-21(18(22)14-2-3-14)16-12-20(11-15(16)17)10-13-4-7-19-8-5-13;2*3-2(4,5)1(6)7/h4-5,7-8,14-17H,2-3,6,9-12H2,1H3;2*(H,6,7)/t15-,16+,17-;;/m0../s1
• InChIKey: DKEDYLCAUQLSSJ-ZKSXZVJESA-N
• XLogP: 2.81
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155837778) is [(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for [(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) is CO[C@H]1CCN(C(=O)C2CC2)[C@@H]2CN(Cc3ccncc3)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-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DKEDYLCAUQLSSJ-ZKSXZVJESA-N. The full InChI is InChI=1S/C18H25N3O2.2C2HF3O2/c1-23-17-6-9-21(18(22)14-2-3-14)16-12-20(11-15(16)17)10-13-4-7-19-8-5-13;2*3-2(4,5)1(6)7/h4-5,7-8,14-17H,2-3,6,9-12H2,1H3;2*(H,6,7)/t15-,16+,17-;;/m0../s1.

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

[(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).