5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C24H31FN6O — CID 146066264

IUPAC5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCn1nc(C)c(CN2C[C@@H](c3nc(-c4ccc(F)cc4)no3)[C@]3(CCN(C)C3)C2)c1C
InChIInChI=1S/C24H31FN6O/c1-5-31-17(3)20(16(2)27-31)12-30-13-21(24(15-30)10-11-29(4)14-24)23-26-22(28-32-23)18-6-8-19(25)9-7-18/h6-9,21H,5,10-15H2,1-4H3/t21-,24-/m0/s1
InChIKeyXYKADRSSRCGXKI-URXFXBBRSA-N
MW438.55 g/mol
LogP3.63
Rot. Bonds5

About 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 146066264) has the molecular formula C24H31FN6O and a molecular weight of 438.55 g/mol. Its IUPAC name is 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID146066264
Molecular FormulaC24H31FN6O
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC Name5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCn1nc(C)c(CN2C[C@@H](c3nc(-c4ccc(F)cc4)no3)[C@]3(CCN(C)C3)C2)c1C
InChIInChI=1S/C24H31FN6O/c1-5-31-17(3)20(16(2)27-31)12-30-13-21(24(15-30)10-11-29(4)14-24)23-26-22(28-32-23)18-6-8-19(25)9-7-18/h6-9,21H,5,10-15H2,1-4H3/t21-,24-/m0/s1
InChIKeyXYKADRSSRCGXKI-URXFXBBRSA-N
XLogP3.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole
CID 146066251
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone
CID 71836129
1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 111112622
4-[(4-fluorophenyl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)morpholine
CID 46956712
(2S,6R)-4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-dimethylmorpholine
CID 26493802
(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165418440
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 35890979
2-ethyl-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1453889
2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906461
5-[(E)-2-(1-ethyl-5-methylpyrazol-4-yl)ethenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326439
5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 52909507
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53003960

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 146066264) is 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is CCn1nc(C)c(CN2C[C@@H](c3nc(-c4ccc(F)cc4)no3)[C@]3(CCN(C)C3)C2)c1C.
What is the InChIKey of 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is XYKADRSSRCGXKI-URXFXBBRSA-N. The full InChI is InChI=1S/C24H31FN6O/c1-5-31-17(3)20(16(2)27-31)12-30-13-21(24(15-30)10-11-29(4)14-24)23-26-22(28-32-23)18-6-8-19(25)9-7-18/h6-9,21H,5,10-15H2,1-4H3/t21-,24-/m0/s1.
What are the key properties of 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 438.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonan-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 146066264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).