4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide

C20H19Cl2N7O3S — CID 130408413

IUPAC4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CCN(S(=O)(=O)Nc3cnccn3)C[C@H]2C#N)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H19Cl2N7O3S/c1-28-16-3-2-14(21)19(22)13(16)8-17(28)20(30)26-15-4-7-29(11-12(15)9-23)33(31,32)27-18-10-24-5-6-25-18/h2-3,5-6,8,10,12,15H,4,7,11H2,1H3,(H,25,27)(H,26,30)/t12-,15+/m1/s1
InChIKeyYGEOFRVMMCNDBX-DOMZBBRYSA-N
MW508.39 g/mol
LogP2.58
Rot. Bonds5

About 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide (PubChem CID 130408413) has the molecular formula C20H19Cl2N7O3S and a molecular weight of 508.39 g/mol. Its IUPAC name is 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide
PubChem CID130408413
Molecular FormulaC20H19Cl2N7O3S
Molecular Weight508.39 g/mol
Exact Mass507.06
IUPAC Name4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CCN(S(=O)(=O)Nc3cnccn3)C[C@H]2C#N)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H19Cl2N7O3S/c1-28-16-3-2-14(21)19(22)13(16)8-17(28)20(30)26-15-4-7-29(11-12(15)9-23)33(31,32)27-18-10-24-5-6-25-18/h2-3,5-6,8,10,12,15H,4,7,11H2,1H3,(H,25,27)(H,26,30)/t12-,15+/m1/s1
InChIKeyYGEOFRVMMCNDBX-DOMZBBRYSA-N
XLogP2.58
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide (CID 130408413) is 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)N[C@H]2CCN(S(=O)(=O)Nc3cnccn3)C[C@H]2C#N)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide?
The InChIKey is YGEOFRVMMCNDBX-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H19Cl2N7O3S/c1-28-16-3-2-14(21)19(22)13(16)8-17(28)20(30)26-15-4-7-29(11-12(15)9-23)33(31,32)27-18-10-24-5-6-25-18/h2-3,5-6,8,10,12,15H,4,7,11H2,1H3,(H,25,27)(H,26,30)/t12-,15+/m1/s1.
What are the key properties of 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide has a molecular weight of 508.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 130408413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).