2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C25H26F6N4O6 — CID 155824786

About 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824786) has the molecular formula C25H26F6N4O6 and a molecular weight of 592.49 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824786
• Molecular Formula: C25H26F6N4O6
• Molecular Weight: 592.49 g/mol
• Exact Mass: 592.18
• IUPAC Name: 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2CCC3(CCCN(C(=O)c4cccnc4)C3)C2=O)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N4O2.2C2HF3O2/c1-16-5-2-7-18(23-16)14-24-12-9-21(20(24)27)8-4-11-25(15-21)19(26)17-6-3-10-22-13-17;2*3-2(4,5)1(6)7/h2-3,5-7,10,13H,4,8-9,11-12,14-15H2,1H3;2*(H,6,7)
• InChIKey: JPQOFMIGBGWYLS-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 141.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.49
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155824786) is 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCC3(CCCN(C(=O)c4cccnc4)C3)C2=O)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JPQOFMIGBGWYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.2C2HF3O2/c1-16-5-2-7-18(23-16)14-24-12-9-21(20(24)27)8-4-11-25(15-21)19(26)17-6-3-10-22-13-17;2*3-2(4,5)1(6)7/h2-3,5-7,10,13H,4,8-9,11-12,14-15H2,1H3;2*(H,6,7).

What are the key properties of 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 592.49 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).