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

C23H25F6N3O5S — CID 155826023

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

(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826023) has the molecular formula C23H25F6N3O5S and a molecular weight of 569.52 g/mol. Its IUPAC name is (3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826023
• Molecular Formula: C23H25F6N3O5S
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.14
• IUPAC Name: (3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2cccs2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3OS.2C2HF3O2/c1-14-4-2-5-15(20-14)12-22-18-9-10-21(13-16-6-3-11-24-16)17(18)7-8-19(22)23;2*3-2(4,5)1(6)7/h2-6,11,17-18H,7-10,12-13H2,1H3;2*(H,6,7)/t17-,18-;;/m1../s1
• InChIKey: YVOZGENHQGHDKD-RKDOVGOJSA-N
• XLogP: 4.48
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155826023) is (3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2cccs2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is YVOZGENHQGHDKD-RKDOVGOJSA-N. The full InChI is InChI=1S/C19H23N3OS.2C2HF3O2/c1-14-4-2-5-15(20-14)12-22-18-9-10-21(13-16-6-3-11-24-16)17(18)7-8-19(22)23;2*3-2(4,5)1(6)7/h2-6,11,17-18H,7-10,12-13H2,1H3;2*(H,6,7)/t17-,18-;;/m1../s1.

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

(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).