[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

C22H21F7N4O5 — CID 155865153

About [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155865153) has the molecular formula C22H21F7N4O5 and a molecular weight of 554.42 g/mol. Its IUPAC name is [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155865153
• Molecular Formula: C22H21F7N4O5
• Molecular Weight: 554.42 g/mol
• Exact Mass: 554.14
• IUPAC Name: [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccnc(F)c1)N1CC[C@H]2[C@H]1CCN2Cc1cccnc1
• InChI: InChI=1S/C18H19FN4O.2C2HF3O2/c19-17-10-14(3-7-21-17)18(24)23-9-5-15-16(23)4-8-22(15)12-13-2-1-6-20-11-13;2*3-2(4,5)1(6)7/h1-3,6-7,10-11,15-16H,4-5,8-9,12H2;2*(H,6,7)/t15-,16+;;/m0../s1
• InChIKey: XGGTWFLBOFNACJ-SLAHTUFOSA-N
• XLogP: 3.37
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.42
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155865153) is [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccnc(F)c1)N1CC[C@H]2[C@H]1CCN2Cc1cccnc1.

What is the InChIKey of [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XGGTWFLBOFNACJ-SLAHTUFOSA-N. The full InChI is InChI=1S/C18H19FN4O.2C2HF3O2/c19-17-10-14(3-7-21-17)18(24)23-9-5-15-16(23)4-8-22(15)12-13-2-1-6-20-11-13;2*3-2(4,5)1(6)7/h1-3,6-7,10-11,15-16H,4-5,8-9,12H2;2*(H,6,7)/t15-,16+;;/m0../s1.

What are the key properties of [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?

[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).