3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide

C23H31N7O4S — CID 118114937

IUPAC3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)N4CCCCC4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C23H31N7O4S/c1-35(33,34)18-9-7-16(8-10-18)26-22-20(21(24)31)25-14-19(28-22)30-13-5-6-17(15-30)27-23(32)29-11-3-2-4-12-29/h7-10,14,17H,2-6,11-13,15H2,1H3,(H2,24,31)(H,26,28)(H,27,32)/t17-/m1/s1
InChIKeyOENFIGIVRVFTHQ-QGZVFWFLSA-N
MW501.61 g/mol
LogP1.89
Rot. Bonds6

About 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide

3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114937) has the molecular formula C23H31N7O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118114937
Molecular FormulaC23H31N7O4S
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC Name3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)N4CCCCC4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C23H31N7O4S/c1-35(33,34)18-9-7-16(8-10-18)26-22-20(21(24)31)25-14-19(28-22)30-13-5-6-17(15-30)27-23(32)29-11-3-2-4-12-29/h7-10,14,17H,2-6,11-13,15H2,1H3,(H2,24,31)(H,26,28)(H,27,32)/t17-/m1/s1
InChIKeyOENFIGIVRVFTHQ-QGZVFWFLSA-N
XLogP1.89
TPSA150.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 118114937) is 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)N4CCCCC4)C3)cnc2C(N)=O)cc1.
What is the InChIKey of 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is OENFIGIVRVFTHQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31N7O4S/c1-35(33,34)18-9-7-16(8-10-18)26-22-20(21(24)31)25-14-19(28-22)30-13-5-6-17(15-30)27-23(32)29-11-3-2-4-12-29/h7-10,14,17H,2-6,11-13,15H2,1H3,(H2,24,31)(H,26,28)(H,27,32)/t17-/m1/s1.
What are the key properties of 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylanilino)-5-[(3R)-3-(piperidine-1-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).