(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

C20H23F6N5O5S — CID 155854540

About (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854540) has the molecular formula C20H23F6N5O5S and a molecular weight of 559.49 g/mol. Its IUPAC name is (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854540
• Molecular Formula: C20H23F6N5O5S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.13
• IUPAC Name: (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2C[C@@H]3CN(Cc4nccn4C)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H21N5OS.2C2HF3O2/c1-11-18-13(10-23-11)7-21-6-12-5-20(8-14(12)16(21)22)9-15-17-3-4-19(15)2;2*3-2(4,5)1(6)7/h3-4,10,12,14H,5-9H2,1-2H3;2*(H,6,7)/t12-,14-;;/m0../s1
• InChIKey: VLXDVXCXJOTMDQ-FORAGAHYSA-N
• XLogP: 2.54
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155854540) is (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C[C@@H]3CN(Cc4nccn4C)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VLXDVXCXJOTMDQ-FORAGAHYSA-N. The full InChI is InChI=1S/C16H21N5OS.2C2HF3O2/c1-11-18-13(10-23-11)7-21-6-12-5-20(8-14(12)16(21)22)9-15-17-3-4-19(15)2;2*3-2(4,5)1(6)7/h3-4,10,12,14H,5-9H2,1-2H3;2*(H,6,7)/t12-,14-;;/m0../s1.

What are the key properties of (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).