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

C22H27F6N5O5 — CID 155828916

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

(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828916) has the molecular formula C22H27F6N5O5 and a molecular weight of 555.48 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828916
• Molecular Formula: C22H27F6N5O5
• Molecular Weight: 555.48 g/mol
• Exact Mass: 555.19
• IUPAC Name: (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](Nc3ccccn3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N5O.2C2HF3O2/c1-22-10-14(9-20-22)11-23-12-15-5-4-8-24-18(15)16(13-23)21-17-6-2-3-7-19-17;2*3-2(4,5)1(6)7/h2-3,6-7,9-10,15-16,18H,4-5,8,11-13H2,1H3,(H,19,21);2*(H,6,7)/t15-,16+,18-;;/m0../s1
• InChIKey: AWUZVHCBOBENAG-ZTOPXDHESA-N
• XLogP: 3.17
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 155828916) is (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](Nc3ccccn3)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]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AWUZVHCBOBENAG-ZTOPXDHESA-N. The full InChI is InChI=1S/C18H25N5O.2C2HF3O2/c1-22-10-14(9-20-22)11-23-12-15-5-4-8-24-18(15)16(13-23)21-17-6-2-3-7-19-17;2*3-2(4,5)1(6)7/h2-3,6-7,9-10,15-16,18H,4-5,8,11-13H2,1H3,(H,19,21);2*(H,6,7)/t15-,16+,18-;;/m0../s1.

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

(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).