(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)

C21H21F6N3O5S — CID 155864491

About (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864491) has the molecular formula C21H21F6N3O5S and a molecular weight of 541.47 g/mol. Its IUPAC name is (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155864491
• Molecular Formula: C21H21F6N3O5S
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.11
• IUPAC Name: (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2ccsc2)N1Cc1ccncc1
• InChI: InChI=1S/C17H19N3OS.2C2HF3O2/c21-17-9-16-15(20(17)11-13-1-5-18-6-2-13)3-7-19(16)10-14-4-8-22-12-14;2*3-2(4,5)1(6)7/h1-2,4-6,8,12,15-16H,3,7,9-11H2;2*(H,6,7)/t15-,16+;;/m0../s1
• InChIKey: MGAQGINJXUWZKQ-SLAHTUFOSA-N
• XLogP: 3.79
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155864491) is (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2ccsc2)N1Cc1ccncc1.

What is the InChIKey of (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MGAQGINJXUWZKQ-SLAHTUFOSA-N. The full InChI is InChI=1S/C17H19N3OS.2C2HF3O2/c21-17-9-16-15(20(17)11-13-1-5-18-6-2-13)3-7-19(16)10-14-4-8-22-12-14;2*3-2(4,5)1(6)7/h1-2,4-6,8,12,15-16H,3,7,9-11H2;2*(H,6,7)/t15-,16+;;/m0../s1.

What are the key properties of (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?

(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).