(3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide

C17H27N7O3S — CID 124742116

IUPAC(3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)CCNC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C
InChIInChI=1S/C17H27N7O3S/c1-4-24(5-2)28(26,27)9-7-19-17(25)14-11-23(10-13(14)3)15-16-21-20-12-22(16)8-6-18-15/h6,8,12-14H,4-5,7,9-11H2,1-3H3,(H,19,25)/t13-,14-/m1/s1
InChIKeyXEQNIFAEDPTOGI-ZIAGYGMSSA-N
MW409.52 g/mol
LogP-0.02
Rot. Bonds8

About (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide

(3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide (PubChem CID 124742116) has the molecular formula C17H27N7O3S and a molecular weight of 409.52 g/mol. Its IUPAC name is (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
PubChem CID124742116
Molecular FormulaC17H27N7O3S
Molecular Weight409.52 g/mol
Exact Mass409.19
IUPAC Name(3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)CCNC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C
InChIInChI=1S/C17H27N7O3S/c1-4-24(5-2)28(26,27)9-7-19-17(25)14-11-23(10-13(14)3)15-16-21-20-12-22(16)8-6-18-15/h6,8,12-14H,4-5,7,9-11H2,1-3H3,(H,19,25)/t13-,14-/m1/s1
InChIKeyXEQNIFAEDPTOGI-ZIAGYGMSSA-N
XLogP-0.02
TPSA112.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one
CID 97226269
N-(1-cyano-2-methylpropyl)-4-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-3-carboxamide
CID 71916887
N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
CID 71916888
2-Methyl-1-[3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one
CID 75380652
(1,1-Dioxidotetrahydrothiophen-3-yl)(4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl)methanone
CID 92128677
(3R,4S)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
CID 97093322
(3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
CID 97093323
(3S,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
CID 97099502
(3R,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
CID 97099503
2-methyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one
CID 97226270
(3S,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
CID 98793183
4-([1,2,4]Triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-2-one
CID 105023273

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide (CID 124742116) is (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide is CCN(CC)S(=O)(=O)CCNC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C.
What is the InChIKey of (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The InChIKey is XEQNIFAEDPTOGI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H27N7O3S/c1-4-24(5-2)28(26,27)9-7-19-17(25)14-11-23(10-13(14)3)15-16-21-20-12-22(16)8-6-18-15/h6,8,12-14H,4-5,7,9-11H2,1-3H3,(H,19,25)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
(3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide has a molecular weight of 409.52 g/mol, XLogP of -0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 124742116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).