2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C19H29F3N4O3 — CID 155827929

IUPAC2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CCN(Cc3cnn(C)c3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-14(2)11-21-9-6-17(16(21)22)4-7-20(8-5-17)13-15-10-18-19(3)12-15;3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3;(H,6,7)
InChIKeyMTIJRXWDTBJNAX-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.52
Rot. Bonds4

About 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155827929) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155827929
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC Name2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CCN(Cc3cnn(C)c3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-14(2)11-21-9-6-17(16(21)22)4-7-20(8-5-17)13-15-10-18-19(3)12-15;3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3;(H,6,7)
InChIKeyMTIJRXWDTBJNAX-UHFFFAOYSA-N
XLogP2.52
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxypropyl)-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72851928
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743153
N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743159
8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743161
2-ethyl-N,N-dimethyl-10-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118743809
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
7-Acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744245
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
1-[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745241
N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745373
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 45813369
1-[2-[4-(Trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
CID 64173519

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155827929) is 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CC(C)CN1CCC2(CCN(Cc3cnn(C)c3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is MTIJRXWDTBJNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.C2HF3O2/c1-14(2)11-21-9-6-17(16(21)22)4-7-20(8-5-17)13-15-10-18-19(3)12-15;3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3;(H,6,7).
What are the key properties of 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).