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

C21H31F3N4O3 — CID 155823689

IUPAC2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(CC2CCCC2)C3=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.C2HF3O2/c1-21-13-17(12-20-21)14-22-9-6-19(7-10-22)8-11-23(18(19)24)15-16-4-2-3-5-16;3-2(4,5)1(6)7/h12-13,16H,2-11,14-15H2,1H3;(H,6,7)
InChIKeyOBZWYVAMQIPNKL-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.06
Rot. Bonds4

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

2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155823689) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155823689
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Name2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(CC2CCCC2)C3=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.C2HF3O2/c1-21-13-17(12-20-21)14-22-9-6-19(7-10-22)8-11-23(18(19)24)15-16-4-2-3-5-16;3-2(4,5)1(6)7/h12-13,16H,2-11,14-15H2,1H3;(H,6,7)
InChIKeyOBZWYVAMQIPNKL-UHFFFAOYSA-N
XLogP3.06
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-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
[(5S,10S)-10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 97503863
[(5R,10S)-10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 124235039
[(5R,10R)-10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 124235040
[(5S,10R)-10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 124235041

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155823689) is 2-(cyclopentylmethyl)-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-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CC2)CCN(CC2CCCC2)C3=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OBZWYVAMQIPNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.C2HF3O2/c1-21-13-17(12-20-21)14-22-9-6-19(7-10-22)8-11-23(18(19)24)15-16-4-2-3-5-16;3-2(4,5)1(6)7/h12-13,16H,2-11,14-15H2,1H3;(H,6,7).
What are the key properties of 2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).