3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid

C23H35F3N6O4 — CID 155842533

IUPAC3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2cnn(C)c2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N6O2.C2HF3O2/c1-5-26-11-8-21(18(26)28)16-27(19(29)23(2)3)15-20(21)6-9-25(10-7-20)14-17-12-22-24(4)13-17;3-2(4,5)1(6)7/h12-13H,5-11,14-16H2,1-4H3;(H,6,7)
InChIKeySWSUESGQXAFYDQ-UHFFFAOYSA-N
MW516.57 g/mol
LogP1.87
Rot. Bonds3

About 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid

3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842533) has the molecular formula C23H35F3N6O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155842533
Molecular FormulaC23H35F3N6O4
Molecular Weight516.57 g/mol
Exact Mass516.27
IUPAC Name3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2cnn(C)c2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N6O2.C2HF3O2/c1-5-26-11-8-21(18(26)28)16-27(19(29)23(2)3)15-20(21)6-9-25(10-7-20)14-17-12-22-24(4)13-17;3-2(4,5)1(6)7/h12-13H,5-11,14-16H2,1-4H3;(H,6,7)
InChIKeySWSUESGQXAFYDQ-UHFFFAOYSA-N
XLogP1.87
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid (CID 155842533) is 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2cnn(C)c2)CC3)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SWSUESGQXAFYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2.C2HF3O2/c1-5-26-11-8-21(18(26)28)16-27(19(29)23(2)3)15-20(21)6-9-25(10-7-20)14-17-12-22-24(4)13-17;3-2(4,5)1(6)7/h12-13H,5-11,14-16H2,1-4H3;(H,6,7).
What are the key properties of 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.57 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).