2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C21H32F3N5O4 — CID 118744247

IUPAC2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(=O)C(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N5O2.C2HF3O2/c1-5-23-13-19(8-17(23)25)12-22(11-16-9-20-21(4)10-16)6-7-24(14-19)18(26)15(2)3;3-2(4,5)1(6)7/h9-10,15H,5-8,11-14H2,1-4H3;(H,6,7)
InChIKeyLJMLNEIWWHNVBL-UHFFFAOYSA-N
MW475.51 g/mol
LogP1.59
Rot. Bonds4

About 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744247) has the molecular formula C21H32F3N5O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744247
Molecular FormulaC21H32F3N5O4
Molecular Weight475.51 g/mol
Exact Mass475.24
IUPAC Name2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(=O)C(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N5O2.C2HF3O2/c1-5-23-13-19(8-17(23)25)12-22(11-16-9-20-21(4)10-16)6-7-24(14-19)18(26)15(2)3;3-2(4,5)1(6)7/h9-10,15H,5-8,11-14H2,1-4H3;(H,6,7)
InChIKeyLJMLNEIWWHNVBL-UHFFFAOYSA-N
XLogP1.59
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118744247) is 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CCN1CC2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(=O)C(C)C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is LJMLNEIWWHNVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.C2HF3O2/c1-5-23-13-19(8-17(23)25)12-22(11-16-9-20-21(4)10-16)6-7-24(14-19)18(26)15(2)3;3-2(4,5)1(6)7/h9-10,15H,5-8,11-14H2,1-4H3;(H,6,7).
What are the key properties of 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 475.51 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).