5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one

C27H31FN4O4S — CID 146251933

IUPAC5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one
SMILESCS(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCOCC3)c2=O)cc1
InChIInChI=1S/C27H31FN4O4S/c1-37(34,35)23-10-8-22(9-11-23)32-18-21(30-26(27(32)33)31-13-15-36-16-14-31)3-2-12-29-25-17-24(25)19-4-6-20(28)7-5-19/h4-11,18,24-25,29H,2-3,12-17H2,1H3/t24-,25+/m0/s1
InChIKeyIDLOIFLFIKQKSX-LOSJGSFVSA-N
MW526.63 g/mol
LogP2.69
Rot. Bonds9

About 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one

5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one (PubChem CID 146251933) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one.

Molecular Properties

Compound Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one
PubChem CID146251933
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one
SMILESCS(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCOCC3)c2=O)cc1
InChIInChI=1S/C27H31FN4O4S/c1-37(34,35)23-10-8-22(9-11-23)32-18-21(30-26(27(32)33)31-13-15-36-16-14-31)3-2-12-29-25-17-24(25)19-4-6-20(28)7-5-19/h4-11,18,24-25,29H,2-3,12-17H2,1H3/t24-,25+/m0/s1
InChIKeyIDLOIFLFIKQKSX-LOSJGSFVSA-N
XLogP2.69
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide
CID 87738656
2-Amino-1-[2-(4-fluorophenyl)-8,8-dimethyl-3-(4-methylsulfonylanilino)-2,3,5,6-tetrahydroimidazo[1,2-a]pyrazin-7-yl]ethanone
CID 124004258
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242920
1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146242922
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146242962
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242979
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243000
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243006
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243017
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146243020
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243077
1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-morpholin-4-ylpyrazin-2-one
CID 146252069

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one?
The IUPAC name of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one (CID 146251933) is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one.
What is the SMILES notation for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one?
The canonical SMILES for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one is CS(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCOCC3)c2=O)cc1.
What is the InChIKey of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one?
The InChIKey is IDLOIFLFIKQKSX-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-37(34,35)23-10-8-22(9-11-23)32-18-21(30-26(27(32)33)31-13-15-36-16-14-31)3-2-12-29-25-17-24(25)19-4-6-20(28)7-5-19/h4-11,18,24-25,29H,2-3,12-17H2,1H3/t24-,25+/m0/s1.
What are the key properties of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one?
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one has a molecular weight of 526.63 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one is sourced from PubChem (CID 146251933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).