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

C21H30F6N4O5 — CID 155837154

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

(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837154) has the molecular formula C21H30F6N4O5 and a molecular weight of 532.48 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837154
• Molecular Formula: C21H30F6N4O5
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.21
• IUPAC Name: (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H28N4O.2C2HF3O2/c1-19-10-14(9-18-19)11-20-12-15-5-4-8-22-17(15)16(13-20)21-6-2-3-7-21;2*3-2(4,5)1(6)7/h9-10,15-17H,2-8,11-13H2,1H3;2*(H,6,7)/t15-,16+,17-;;/m0../s1
• InChIKey: SPLHPUBZSCKIGU-ZKSXZVJESA-N
• XLogP: 2.76
• TPSA: 108.13 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	532.48
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155837154) is (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is SPLHPUBZSCKIGU-ZKSXZVJESA-N. The full InChI is InChI=1S/C17H28N4O.2C2HF3O2/c1-19-10-14(9-18-19)11-20-12-15-5-4-8-22-17(15)16(13-20)21-6-2-3-7-21;2*3-2(4,5)1(6)7/h9-10,15-17H,2-8,11-13H2,1H3;2*(H,6,7)/t15-,16+,17-;;/m0../s1.

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

(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).