1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C22H26F6N6O5 — CID 127021664

About 1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021664) has the molecular formula C22H26F6N6O5 and a molecular weight of 568.48 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021664
• Molecular Formula: C22H26F6N6O5
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3ccncc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N6O.2C2HF3O2/c1-14(25)24-17(11-23-13-20-12-21-23)8-16-10-22(7-4-18(16)24)9-15-2-5-19-6-3-15;2*3-2(4,5)1(6)7/h2-3,5-6,12-13,16-18H,4,7-11H2,1H3;2*(H,6,7)/t16-,17+,18+;;/m1../s1
• InChIKey: WFQVLLLTGDXBOB-AEZYREPJSA-N
• XLogP: 2.45
• TPSA: 141.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 127021664) is 1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3ccncc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WFQVLLLTGDXBOB-AEZYREPJSA-N. The full InChI is InChI=1S/C18H24N6O.2C2HF3O2/c1-14(25)24-17(11-23-13-20-12-21-23)8-16-10-22(7-4-18(16)24)9-15-2-5-19-6-3-15;2*3-2(4,5)1(6)7/h2-3,5-6,12-13,16-18H,4,7-11H2,1H3;2*(H,6,7)/t16-,17+,18+;;/m1../s1.

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

1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).