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

C21H20F5N3O3 — CID 171695652

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

(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 171695652) has the molecular formula C21H20F5N3O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171695652
• Molecular Formula: C21H20F5N3O3
• Molecular Weight: 457.40 g/mol
• Exact Mass: 457.14
• IUPAC Name: (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2Cc2ccccn2)N1Cc1cccc(F)c1F
• InChI: InChI=1S/C19H19F2N3O.C2HF3O2/c20-15-6-3-4-13(19(15)21)11-24-16-7-9-23(17(16)10-18(24)25)12-14-5-1-2-8-22-14;3-2(4,5)1(6)7/h1-6,8,16-17H,7,9-12H2;(H,6,7)/t16-,17-;/m0./s1
• InChIKey: UKGLJEXMLNBMRV-QJHJCNPRSA-N
• XLogP: 3.37
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.40
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 171695652) is (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2Cc2ccccn2)N1Cc1cccc(F)c1F.

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

The InChIKey is UKGLJEXMLNBMRV-QJHJCNPRSA-N. The full InChI is InChI=1S/C19H19F2N3O.C2HF3O2/c20-15-6-3-4-13(19(15)21)11-24-16-7-9-23(17(16)10-18(24)25)12-14-5-1-2-8-22-14;3-2(4,5)1(6)7/h1-6,8,16-17H,7,9-12H2;(H,6,7)/t16-,17-;/m0./s1.

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

(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 457.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).