7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)

C21H23F6N5O5 — CID 155863142

About 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)

7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863142) has the molecular formula C21H23F6N5O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155863142
• Molecular Formula: C21H23F6N5O5
• Molecular Weight: 539.43 g/mol
• Exact Mass: 539.16
• IUPAC Name: 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCC3(CC(=O)N(c4ccccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N5O.2C2HF3O2/c1-20-10-14(9-19-20)11-21-7-5-17(12-21)8-16(23)22(13-17)15-4-2-3-6-18-15;2*3-2(4,5)1(6)7/h2-4,6,9-10H,5,7-8,11-13H2,1H3;2*(H,6,7)
• InChIKey: VJPZAQQGDZOQBK-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 155863142) is 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC3(CC(=O)N(c4ccccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VJPZAQQGDZOQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.2C2HF3O2/c1-20-10-14(9-19-20)11-21-7-5-17(12-21)8-16(23)22(13-17)15-4-2-3-6-18-15;2*3-2(4,5)1(6)7/h2-4,6,9-10H,5,7-8,11-13H2,1H3;2*(H,6,7).

What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?

7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.43 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).