N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

C18H27F3N6O4 — CID 118745383

IUPACN,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CNC(=O)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N6O2.C2HF3O2/c1-19(2)15(24)22-5-4-21(9-13-7-18-20(3)8-13)11-16(12-22)6-14(23)17-10-16;3-2(4,5)1(6)7/h7-8H,4-6,9-12H2,1-3H3,(H,17,23);(H,6,7)
InChIKeyFVNYTFKGMYCGMI-UHFFFAOYSA-N
MW448.45 g/mol
LogP0.36
Rot. Bonds2

About N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118745383) has the molecular formula C18H27F3N6O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118745383
Molecular FormulaC18H27F3N6O4
Molecular Weight448.45 g/mol
Exact Mass448.20
IUPAC NameN,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CNC(=O)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N6O2.C2HF3O2/c1-19(2)15(24)22-5-4-21(9-13-7-18-20(3)8-13)11-16(12-22)6-14(23)17-10-16;3-2(4,5)1(6)7/h7-8H,4-6,9-12H2,1-3H3,(H,17,23);(H,6,7)
InChIKeyFVNYTFKGMYCGMI-UHFFFAOYSA-N
XLogP0.36
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (CID 118745383) is N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CNC(=O)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FVNYTFKGMYCGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2.C2HF3O2/c1-19(2)15(24)22-5-4-21(9-13-7-18-20(3)8-13)11-16(12-22)6-14(23)17-10-16;3-2(4,5)1(6)7/h7-8H,4-6,9-12H2,1-3H3,(H,17,23);(H,6,7).
What are the key properties of N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.45 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).