[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)

C23H25F7N4O5 — CID 155846849

About [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846849) has the molecular formula C23H25F7N4O5 and a molecular weight of 570.46 g/mol. Its IUPAC name is [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155846849
• Molecular Formula: C23H25F7N4O5
• Molecular Weight: 570.46 g/mol
• Exact Mass: 570.17
• IUPAC Name: [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CC[C@@H]3[C@@H](CCN3C(=O)c3cccc(F)c3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23FN4O.2C2HF3O2/c1-22-11-14(10-21-22)12-23-7-6-18-16(13-23)5-8-24(18)19(25)15-3-2-4-17(20)9-15;2*3-2(4,5)1(6)7/h2-4,9-11,16,18H,5-8,12-13H2,1H3;2*(H,6,7)/t16-,18+;;/m0../s1
• InChIKey: RIYSWTZHNPUJRG-XCRQGQIYSA-N
• XLogP: 3.56
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155846849) is [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@@H]3[C@@H](CCN3C(=O)c3cccc(F)c3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RIYSWTZHNPUJRG-XCRQGQIYSA-N. The full InChI is InChI=1S/C19H23FN4O.2C2HF3O2/c1-22-11-14(10-21-22)12-23-7-6-18-16(13-23)5-8-24(18)19(25)15-3-2-4-17(20)9-15;2*3-2(4,5)1(6)7/h2-4,9-11,16,18H,5-8,12-13H2,1H3;2*(H,6,7)/t16-,18+;;/m0../s1.

What are the key properties of [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?

[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).