1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C22H29F3N4O4 — CID 118742482

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

1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742482) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 118742482
• Molecular Formula: C22H29F3N4O4
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.21
• IUPAC Name: 1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CN2C(=O)CCC23CCN(C(=O)N2CCCC2)CC3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N4O2.C2HF3O2/c1-16-5-4-6-17(21-16)15-24-18(25)7-8-20(24)9-13-23(14-10-20)19(26)22-11-2-3-12-22;3-2(4,5)1(6)7/h4-6H,2-3,7-15H2,1H3;(H,6,7)
• InChIKey: KJJYBFMRQHHDAN-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742482) is 1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2C(=O)CCC23CCN(C(=O)N2CCCC2)CC3)n1.O=C(O)C(F)(F)F.

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

The InChIKey is KJJYBFMRQHHDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C2HF3O2/c1-16-5-4-6-17(21-16)15-24-18(25)7-8-20(24)9-13-23(14-10-20)19(26)22-11-2-3-12-22;3-2(4,5)1(6)7/h4-6H,2-3,7-15H2,1H3;(H,6,7).

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

1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).