[10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid

C20H28F4N4O3 — CID 155834329

IUPAC[10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CC1C(=O)N1CCC(F)C2(CCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27FN4O.C2HF3O2/c1-13-7-15(13)17(24)23-5-3-16(19)18(12-23)4-6-22(11-18)10-14-8-20-21(2)9-14;3-2(4,5)1(6)7/h8-9,13,15-16H,3-7,10-12H2,1-2H3;(H,6,7)
InChIKeyKUSBCRHFPYUCMK-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.47
Rot. Bonds3

About [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid

[10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155834329) has the molecular formula C20H28F4N4O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155834329
Molecular FormulaC20H28F4N4O3
Molecular Weight448.46 g/mol
Exact Mass448.21
IUPAC Name[10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CC1C(=O)N1CCC(F)C2(CCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27FN4O.C2HF3O2/c1-13-7-15(13)17(24)23-5-3-16(19)18(12-23)4-6-22(11-18)10-14-8-20-21(2)9-14;3-2(4,5)1(6)7/h8-9,13,15-16H,3-7,10-12H2,1-2H3;(H,6,7)
InChIKeyKUSBCRHFPYUCMK-UHFFFAOYSA-N
XLogP2.47
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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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
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
(5S)-7,7-difluoro-2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 129540262
(5R)-7,7-difluoro-2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 129540263
[10-Fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone
CID 131647735

Frequently Asked Questions

What is the IUPAC name of [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid (CID 155834329) is [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid is CC1CC1C(=O)N1CCC(F)C2(CCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KUSBCRHFPYUCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O.C2HF3O2/c1-13-7-15(13)17(24)23-5-3-16(19)18(12-23)4-6-22(11-18)10-14-8-20-21(2)9-14;3-2(4,5)1(6)7/h8-9,13,15-16H,3-7,10-12H2,1-2H3;(H,6,7).
What are the key properties of [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid?
[10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).