1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 127023084

About 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127023084) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 127023084
• Molecular Formula: C19H27F3N4O4
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.20
• IUPAC Name: 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3=O)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N4O2.C2HF3O2/c1-19-9-13(8-18-19)10-20-11-14-4-3-7-23-17(14)15(12-20)21-6-2-5-16(21)22;3-2(4,5)1(6)7/h8-9,14-15,17H,2-7,10-12H2,1H3;(H,6,7)/t14-,15+,17-;/m0./s1
• InChIKey: GGTKSPKJODDFAU-DYWLMRBWSA-N
• XLogP: 1.66
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 127023084) is 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3=O)C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is GGTKSPKJODDFAU-DYWLMRBWSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-19-9-13(8-18-19)10-20-11-14-4-3-7-23-17(14)15(12-20)21-6-2-5-16(21)22;3-2(4,5)1(6)7/h8-9,14-15,17H,2-7,10-12H2,1H3;(H,6,7)/t14-,15+,17-;/m0./s1.

What are the key properties of 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).