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

C28H31FN4O4S — CID 146243020

IUPAC5-[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
SMILESCS(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C28H31FN4O4S/c1-38(35,36)23-10-8-22(9-11-23)33-14-21(31-26(27(33)34)32-15-28(16-32)17-37-18-28)3-2-12-30-25-13-24(25)19-4-6-20(29)7-5-19/h4-11,14,24-25,30H,2-3,12-13,15-18H2,1H3/t24-,25+/m0/s1
InChIKeyJYLHYXWZORIVMP-LOSJGSFVSA-N
MW538.65 g/mol
LogP2.69
Rot. Bonds9

About 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

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 (PubChem CID 146243020) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID146243020
Molecular FormulaC28H31FN4O4S
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC Name5-[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
SMILESCS(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C28H31FN4O4S/c1-38(35,36)23-10-8-22(9-11-23)33-14-21(31-26(27(33)34)32-15-28(16-32)17-37-18-28)3-2-12-30-25-13-24(25)19-4-6-20(29)7-5-19/h4-11,14,24-25,30H,2-3,12-13,15-18H2,1H3/t24-,25+/m0/s1
InChIKeyJYLHYXWZORIVMP-LOSJGSFVSA-N
XLogP2.69
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CC4(COC4)C3)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is JYLHYXWZORIVMP-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-38(35,36)23-10-8-22(9-11-23)33-14-21(31-26(27(33)34)32-15-28(16-32)17-37-18-28)3-2-12-30-25-13-24(25)19-4-6-20(29)7-5-19/h4-11,14,24-25,30H,2-3,12-13,15-18H2,1H3/t24-,25+/m0/s1.
What are the key properties of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
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 has a molecular weight of 538.65 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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one is sourced from PubChem (CID 146243020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).