(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O5S — CID 155845922

About (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)

(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845922) has the molecular formula C22H23F6N3O5S and a molecular weight of 555.50 g/mol. Its IUPAC name is (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845922
• Molecular Formula: C22H23F6N3O5S
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.13
• IUPAC Name: (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccsc3)C[C@@H]2CCN1Cc1cccnc1
• InChI: InChI=1S/C18H21N3OS.2C2HF3O2/c22-18-17-12-20(9-15-4-7-23-13-15)11-16(17)3-6-21(18)10-14-2-1-5-19-8-14;2*3-2(4,5)1(6)7/h1-2,4-5,7-8,13,16-17H,3,6,9-12H2;2*(H,6,7)/t16-,17-;;/m0../s1
• InChIKey: MRANXHRXVWTSMM-SZKOKKDDSA-N
• XLogP: 3.89
• TPSA: 111.04 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	555.50
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155845922) is (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccsc3)C[C@@H]2CCN1Cc1cccnc1.

What is the InChIKey of (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MRANXHRXVWTSMM-SZKOKKDDSA-N. The full InChI is InChI=1S/C18H21N3OS.2C2HF3O2/c22-18-17-12-20(9-15-4-7-23-13-15)11-16(17)3-6-21(18)10-14-2-1-5-19-8-14;2*3-2(4,5)1(6)7/h1-2,4-5,7-8,13,16-17H,3,6,9-12H2;2*(H,6,7)/t16-,17-;;/m0../s1.

What are the key properties of (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?

(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.50 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).