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

C28H31FN6O3S — CID 146242941

IUPAC4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile
SMILESCS(=O)(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(C#N)cc3)c2=O)CC1
InChIInChI=1S/C28H31FN6O3S/c1-39(37,38)34-15-13-33(14-16-34)27-28(36)35(24-10-4-20(18-30)5-11-24)19-23(32-27)3-2-12-31-26-17-25(26)21-6-8-22(29)9-7-21/h4-11,19,25-26,31H,2-3,12-17H2,1H3/t25-,26+/m0/s1
InChIKeyRZXUHXYGSGAPGI-IZZNHLLZSA-N
MW550.66 g/mol
LogP2.40
Rot. Bonds9

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

4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile (PubChem CID 146242941) has the molecular formula C28H31FN6O3S and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile
PubChem CID146242941
Molecular FormulaC28H31FN6O3S
Molecular Weight550.66 g/mol
Exact Mass550.22
IUPAC Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile
SMILESCS(=O)(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(C#N)cc3)c2=O)CC1
InChIInChI=1S/C28H31FN6O3S/c1-39(37,38)34-15-13-33(14-16-34)27-28(36)35(24-10-4-20(18-30)5-11-24)19-23(32-27)3-2-12-31-26-17-25(26)21-6-8-22(29)9-7-21/h4-11,19,25-26,31H,2-3,12-17H2,1H3/t25-,26+/m0/s1
InChIKeyRZXUHXYGSGAPGI-IZZNHLLZSA-N
XLogP2.40
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 52.40
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 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile?
The IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile (CID 146242941) is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile is CS(=O)(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(C#N)cc3)c2=O)CC1.
What is the InChIKey of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile?
The InChIKey is RZXUHXYGSGAPGI-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H31FN6O3S/c1-39(37,38)34-15-13-33(14-16-34)27-28(36)35(24-10-4-20(18-30)5-11-24)19-23(32-27)3-2-12-31-26-17-25(26)21-6-8-22(29)9-7-21/h4-11,19,25-26,31H,2-3,12-17H2,1H3/t25-,26+/m0/s1.
What are the key properties of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile?
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile has a molecular weight of 550.66 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzonitrile is sourced from PubChem (CID 146242941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).