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

C32H39FN6O5S — CID 146242979

IUPAC4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESC=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C32H39FN6O5S/c1-4-15-36(29-21-28(29)23-7-9-24(33)10-8-23)16-5-6-25-22-39(26-11-13-27(14-12-26)45(43,44)35(2)3)31(40)30(34-25)37-17-19-38(20-18-37)32(41)42/h4,7-14,22,28-29H,1,5-6,15-21H2,2-3H3,(H,41,42)/t28-,29+/m0/s1
InChIKeyQZIYYDHCCIPZFS-URLMMPGGSA-N
MW638.77 g/mol
LogP3.40
Rot. Bonds12

About 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

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 (PubChem CID 146242979) has the molecular formula C32H39FN6O5S and a molecular weight of 638.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID146242979
Molecular FormulaC32H39FN6O5S
Molecular Weight638.77 g/mol
Exact Mass638.27
IUPAC Name4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESC=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C32H39FN6O5S/c1-4-15-36(29-21-28(29)23-7-9-24(33)10-8-23)16-5-6-25-22-39(26-11-13-27(14-12-26)45(43,44)35(2)3)31(40)30(34-25)37-17-19-38(20-18-37)32(41)42/h4,7-14,22,28-29H,1,5-6,15-21H2,2-3H3,(H,41,42)/t28-,29+/m0/s1
InChIKeyQZIYYDHCCIPZFS-URLMMPGGSA-N
XLogP3.40
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.77
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1)[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is QZIYYDHCCIPZFS-URLMMPGGSA-N. The full InChI is InChI=1S/C32H39FN6O5S/c1-4-15-36(29-21-28(29)23-7-9-24(33)10-8-23)16-5-6-25-22-39(26-11-13-27(14-12-26)45(43,44)35(2)3)31(40)30(34-25)37-17-19-38(20-18-37)32(41)42/h4,7-14,22,28-29H,1,5-6,15-21H2,2-3H3,(H,41,42)/t28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 638.77 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146242979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).