6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C22H24F6N6O5 — CID 155829386

About 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829386) has the molecular formula C22H24F6N6O5 and a molecular weight of 566.46 g/mol. Its IUPAC name is 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829386
• Molecular Formula: C22H24F6N6O5
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.17
• IUPAC Name: 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCC3(CC(Nc4cccc(C#N)n4)CO3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22N6O.2C2HF3O2/c1-23-10-14(9-20-23)11-24-6-5-18(13-24)7-16(12-25-18)22-17-4-2-3-15(8-19)21-17;2*3-2(4,5)1(6)7/h2-4,9-10,16H,5-7,11-13H2,1H3,(H,21,22);2*(H,6,7)
• InChIKey: PKXGOLXRYMDCHJ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 153.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155829386) is 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC3(CC(Nc4cccc(C#N)n4)CO3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PKXGOLXRYMDCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O.2C2HF3O2/c1-23-10-14(9-20-23)11-24-6-5-18(13-24)7-16(12-25-18)22-17-4-2-3-15(8-19)21-17;2*3-2(4,5)1(6)7/h2-4,9-10,16H,5-7,11-13H2,1H3,(H,21,22);2*(H,6,7).

What are the key properties of 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).