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

C17H27N7O3S — CID 97099503

IUPAC(3R,4R)-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-/m0/s1
InChIKeyXEQNIFAEDPTOGI-KBPBESRZSA-N
MW409.52 g/mol
LogP-0.02
Rot. Bonds8

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

(3R,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide (PubChem CID 97099503) has the molecular formula C17H27N7O3S and a molecular weight of 409.52 g/mol. Its IUPAC name is (3R,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
PubChem CID97099503
Molecular FormulaC17H27N7O3S
Molecular Weight409.52 g/mol
Exact Mass409.19
IUPAC Name(3R,4R)-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-/m0/s1
InChIKeyXEQNIFAEDPTOGI-KBPBESRZSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide (CID 97099503) is (3R,4R)-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 (3R,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-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 (3R,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The InChIKey is XEQNIFAEDPTOGI-KBPBESRZSA-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-/m0/s1.
What are the key properties of (3R,4R)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
(3R,4R)-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 (3R,4R)-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 97099503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).