6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C23H26F6N6O5 — CID 155824527

About 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824527) has the molecular formula C23H26F6N6O5 and a molecular weight of 580.49 g/mol. Its IUPAC name is 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824527
• Molecular Formula: C23H26F6N6O5
• Molecular Weight: 580.49 g/mol
• Exact Mass: 580.19
• IUPAC Name: 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCCC3(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/C19H24N6O.2C2HF3O2/c1-24-11-15(10-21-24)12-25-7-3-6-19(14-25)8-17(13-26-19)23-18-5-2-4-16(9-20)22-18;2*3-2(4,5)1(6)7/h2,4-5,10-11,17H,3,6-8,12-14H2,1H3,(H,22,23);2*(H,6,7)
• InChIKey: LNMXEJIPWKREHZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 153.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.49
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155824527) is 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCCC3(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-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LNMXEJIPWKREHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.2C2HF3O2/c1-24-11-15(10-21-24)12-25-7-3-6-19(14-25)8-17(13-26-19)23-18-5-2-4-16(9-20)22-18;2*3-2(4,5)1(6)7/h2,4-5,10-11,17H,3,6-8,12-14H2,1H3,(H,22,23);2*(H,6,7).

What are the key properties of 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).