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

C21H28FN5O3S — CID 146243075

IUPAC5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one
SMILESCS(=O)(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1
InChIInChI=1S/C21H28FN5O3S/c1-31(29,30)27-11-9-26(10-12-27)20-21(28)24-14-17(25-20)3-2-8-23-19-13-18(19)15-4-6-16(22)7-5-15/h4-7,14,18-19,23H,2-3,8-13H2,1H3,(H,24,28)/t18-,19+/m0/s1
InChIKeyGPWGOYWMAXOVJF-RBUKOAKNSA-N
MW449.55 g/mol
LogP1.07
Rot. Bonds8

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

5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one (PubChem CID 146243075) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one
PubChem CID146243075
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one
SMILESCS(=O)(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1
InChIInChI=1S/C21H28FN5O3S/c1-31(29,30)27-11-9-26(10-12-27)20-21(28)24-14-17(25-20)3-2-8-23-19-13-18(19)15-4-6-16(22)7-5-15/h4-7,14,18-19,23H,2-3,8-13H2,1H3,(H,24,28)/t18-,19+/m0/s1
InChIKeyGPWGOYWMAXOVJF-RBUKOAKNSA-N
XLogP1.07
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one?
The IUPAC name of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one (CID 146243075) is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one.
What is the SMILES notation for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one?
The canonical SMILES for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one is CS(=O)(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1.
What is the InChIKey of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one?
The InChIKey is GPWGOYWMAXOVJF-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-31(29,30)27-11-9-26(10-12-27)20-21(28)24-14-17(25-20)3-2-8-23-19-13-18(19)15-4-6-16(22)7-5-15/h4-7,14,18-19,23H,2-3,8-13H2,1H3,(H,24,28)/t18-,19+/m0/s1.
What are the key properties of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one?
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one has a molecular weight of 449.55 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one is sourced from PubChem (CID 146243075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).