2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone

C17H25F2N3O2 — CID 164695123

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
SMILESCO[C@@H]1CCC[C@]12CCCN(C(=O)Cn1nc(C(F)F)cc1C)C2
InChIInChI=1S/C17H25F2N3O2/c1-12-9-13(16(18)19)20-22(12)10-15(23)21-8-4-7-17(11-21)6-3-5-14(17)24-2/h9,14,16H,3-8,10-11H2,1-2H3/t14-,17-/m1/s1
InChIKeyOCXGLCGQMXSNTN-RHSMWYFYSA-N
MW341.40 g/mol
LogP2.94
Rot. Bonds4

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone (PubChem CID 164695123) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
PubChem CID164695123
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
SMILESCO[C@@H]1CCC[C@]12CCCN(C(=O)Cn1nc(C(F)F)cc1C)C2
InChIInChI=1S/C17H25F2N3O2/c1-12-9-13(16(18)19)20-22(12)10-15(23)21-8-4-7-17(11-21)6-3-5-14(17)24-2/h9,14,16H,3-8,10-11H2,1-2H3/t14-,17-/m1/s1
InChIKeyOCXGLCGQMXSNTN-RHSMWYFYSA-N
XLogP2.94
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 164693700
2-(1,3-dimethylpyrazol-4-yl)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164698084
1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-piperidin-1-ylethanone
CID 135100752
1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 135105492
formic acid;1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-piperidin-1-ylethanone
CID 154917887
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164690189
5-[2-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 164695394
[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 164698009
4-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decane-7-carbonyl]-6-methyl-1H-pyridin-2-one
CID 164696636
2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one
CID 135092326
cycloheptyl-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 135106446
[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 164690656

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone (CID 164695123) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone is CO[C@@H]1CCC[C@]12CCCN(C(=O)Cn1nc(C(F)F)cc1C)C2.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone?
The InChIKey is OCXGLCGQMXSNTN-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-12-9-13(16(18)19)20-22(12)10-15(23)21-8-4-7-17(11-21)6-3-5-14(17)24-2/h9,14,16H,3-8,10-11H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone has a molecular weight of 341.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone is sourced from PubChem (CID 164695123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).