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

C20H21F6N5O5 — CID 155856747

About (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-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-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856747) has the molecular formula C20H21F6N5O5 and a molecular weight of 525.41 g/mol. Its IUPAC name is (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-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-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856747
• Molecular Formula: C20H21F6N5O5
• Molecular Weight: 525.41 g/mol
• Exact Mass: 525.14
• IUPAC Name: (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H19N5O.2C2HF3O2/c1-19-6-5-18-15(19)11-20-8-12-9-21(16(22)14(12)10-20)13-3-2-4-17-7-13;2*3-2(4,5)1(6)7/h2-7,12,14H,8-11H2,1H3;2*(H,6,7)/t12-,14-;;/m0../s1
• InChIKey: TYUOYHJRYVLHPW-FORAGAHYSA-N
• XLogP: 2.18
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-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-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155856747) is (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1.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-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TYUOYHJRYVLHPW-FORAGAHYSA-N. The full InChI is InChI=1S/C16H19N5O.2C2HF3O2/c1-19-6-5-18-15(19)11-20-8-12-9-21(16(22)14(12)10-20)13-3-2-4-17-7-13;2*3-2(4,5)1(6)7/h2-7,12,14H,8-11H2,1H3;2*(H,6,7)/t12-,14-;;/m0../s1.

What are the key properties of (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-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-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 525.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).