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

C20H30F3N5O4 — CID 118743816

IUPAC2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.C2HF3O2/c1-14(2)17(25)23-6-5-22(10-15-8-19-21(4)9-15)12-18(13-23)7-16(24)20(3)11-18;3-2(4,5)1(6)7/h8-9,14H,5-7,10-13H2,1-4H3;(H,6,7)
InChIKeyUVVKXRJDAIARBD-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.20
Rot. Bonds3

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

2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743816) has the molecular formula C20H30F3N5O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743816
Molecular FormulaC20H30F3N5O4
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.C2HF3O2/c1-14(2)17(25)23-6-5-22(10-15-8-19-21(4)9-15)12-18(13-23)7-16(24)20(3)11-18;3-2(4,5)1(6)7/h8-9,14H,5-7,10-13H2,1-4H3;(H,6,7)
InChIKeyUVVKXRJDAIARBD-UHFFFAOYSA-N
XLogP1.20
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743816) is 2-methyl-10-(2-methylpropanoyl)-7-[(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-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is UVVKXRJDAIARBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.C2HF3O2/c1-14(2)17(25)23-6-5-22(10-15-8-19-21(4)9-15)12-18(13-23)7-16(24)20(3)11-18;3-2(4,5)1(6)7/h8-9,14H,5-7,10-13H2,1-4H3;(H,6,7).
What are the key properties of 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 461.49 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).