1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C25H30F6N4O5 — CID 118746303

About 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746303) has the molecular formula C25H30F6N4O5 and a molecular weight of 580.53 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746303
• Molecular Formula: C25H30F6N4O5
• Molecular Weight: 580.53 g/mol
• Exact Mass: 580.21
• IUPAC Name: 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2C(=O)CCC23CCN(Cc2cccn2C)CC3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N4O.2C2HF3O2/c1-17-5-3-6-18(22-17)15-25-20(26)8-9-21(25)10-13-24(14-11-21)16-19-7-4-12-23(19)2;2*3-2(4,5)1(6)7/h3-7,12H,8-11,13-16H2,1-2H3;2*(H,6,7)
• InChIKey: FDLMFLUBFLXMNZ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118746303) is 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2C(=O)CCC23CCN(Cc2cccn2C)CC3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FDLMFLUBFLXMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.2C2HF3O2/c1-17-5-3-6-18(22-17)15-25-20(26)8-9-21(25)10-13-24(14-11-21)16-19-7-4-12-23(19)2;2*3-2(4,5)1(6)7/h3-7,12H,8-11,13-16H2,1-2H3;2*(H,6,7).

What are the key properties of 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).