(4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane

C22H30FN3O — CID 165424063

IUPAC(4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane
SMILESCO[C@@H]1CCC[C@]12CCCN(Cc1cc(F)ccc1-n1nc(C)cc1C)C2
InChIInChI=1S/C22H30FN3O/c1-16-12-17(2)26(24-16)20-8-7-19(23)13-18(20)14-25-11-5-10-22(15-25)9-4-6-21(22)27-3/h7-8,12-13,21H,4-6,9-11,14-15H2,1-3H3/t21-,22-/m1/s1
InChIKeyAFUBPYNCELUASL-FGZHOGPDSA-N
MW371.50 g/mol
LogP4.41
Rot. Bonds4

About (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane

(4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane (PubChem CID 165424063) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane
PubChem CID165424063
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name(4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane
SMILESCO[C@@H]1CCC[C@]12CCCN(Cc1cc(F)ccc1-n1nc(C)cc1C)C2
InChIInChI=1S/C22H30FN3O/c1-16-12-17(2)26(24-16)20-8-7-19(23)13-18(20)14-25-11-5-10-22(15-25)9-4-6-21(22)27-3/h7-8,12-13,21H,4-6,9-11,14-15H2,1-3H3/t21-,22-/m1/s1
InChIKeyAFUBPYNCELUASL-FGZHOGPDSA-N
XLogP4.41
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R)-7-[(2-chloro-5-fluorophenyl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135091609
3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56701671
(4R,5R)-7-[(2-chloro-4-methylphenyl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135105810
3-[(3S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-yl]-5-methyl-1,2,4-oxadiazole
CID 99929696
(4R,5R)-7-[(4-fluoro-2-methoxyphenyl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424895
(4R,5R)-7-[(3,4-dimethylphenyl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135089438
(3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 77086900
formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane
CID 154918113
(4R,5R)-7-[(5-ethylthiophen-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135105548
8-[[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]quinoline
CID 165423233
3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]-1-methylpyridin-2-one
CID 165421706
(1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56907099

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane?
The IUPAC name of (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane (CID 165424063) is (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane.
What is the SMILES notation for (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane?
The canonical SMILES for (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane is CO[C@@H]1CCC[C@]12CCCN(Cc1cc(F)ccc1-n1nc(C)cc1C)C2.
What is the InChIKey of (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane?
The InChIKey is AFUBPYNCELUASL-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-16-12-17(2)26(24-16)20-8-7-19(23)13-18(20)14-25-11-5-10-22(15-25)9-4-6-21(22)27-3/h7-8,12-13,21H,4-6,9-11,14-15H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane?
(4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane has a molecular weight of 371.50 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane is sourced from PubChem (CID 165424063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).