1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one

C27H31F2N5O3S — CID 146242922

IUPAC1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCS(=O)(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C27H31F2N5O3S/c1-38(36,37)33-15-13-32(14-16-33)26-27(35)34(23-10-8-21(29)9-11-23)18-22(31-26)3-2-12-30-25-17-24(25)19-4-6-20(28)7-5-19/h4-11,18,24-25,30H,2-3,12-17H2,1H3/t24-,25+/m0/s1
InChIKeyPOHCUNHHKLSRCE-LOSJGSFVSA-N
MW543.64 g/mol
LogP2.67
Rot. Bonds9

About 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one

1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (PubChem CID 146242922) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
PubChem CID146242922
Molecular FormulaC27H31F2N5O3S
Molecular Weight543.64 g/mol
Exact Mass543.21
IUPAC Name1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCS(=O)(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C27H31F2N5O3S/c1-38(36,37)33-15-13-32(14-16-33)26-27(35)34(23-10-8-21(29)9-11-23)18-22(31-26)3-2-12-30-25-17-24(25)19-4-6-20(28)7-5-19/h4-11,18,24-25,30H,2-3,12-17H2,1H3/t24-,25+/m0/s1
InChIKeyPOHCUNHHKLSRCE-LOSJGSFVSA-N
XLogP2.67
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (CID 146242922) is 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is CS(=O)(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The InChIKey is POHCUNHHKLSRCE-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H31F2N5O3S/c1-38(36,37)33-15-13-32(14-16-33)26-27(35)34(23-10-8-21(29)9-11-23)18-22(31-26)3-2-12-30-25-17-24(25)19-4-6-20(28)7-5-19/h4-11,18,24-25,30H,2-3,12-17H2,1H3/t24-,25+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one has a molecular weight of 543.64 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is sourced from PubChem (CID 146242922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).