4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C21H26F3N5O4 — CID 118743856

About 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743856) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 118743856
• Molecular Formula: C21H26F3N5O4
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.19
• IUPAC Name: 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CN2CCC3(CC2)CN(c2cnn(C)c2)C(=O)CO3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N5O2.C2HF3O2/c1-15-4-3-5-16(21-15)11-23-8-6-19(7-9-23)14-24(18(25)13-26-19)17-10-20-22(2)12-17;3-2(4,5)1(6)7/h3-5,10,12H,6-9,11,13-14H2,1-2H3;(H,6,7)
• InChIKey: XTUQORYXMJXSSF-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743856) is 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCC3(CC2)CN(c2cnn(C)c2)C(=O)CO3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is XTUQORYXMJXSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.C2HF3O2/c1-15-4-3-5-16(21-15)11-23-8-6-19(7-9-23)14-24(18(25)13-26-19)17-10-20-22(2)12-17;3-2(4,5)1(6)7/h3-5,10,12H,6-9,11,13-14H2,1-2H3;(H,6,7).

What are the key properties of 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).