N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C17H20F3N5O2S — CID 55607309

IUPACN-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCSCCC(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)c1nnc2ccccn12
InChIInChI=1S/C17H20F3N5O2S/c1-28-7-5-12(15-23-22-13-4-2-3-6-25(13)15)21-16(27)11-8-14(26)24(9-11)10-17(18,19)20/h2-4,6,11-12H,5,7-10H2,1H3,(H,21,27)
InChIKeyNXJZFSIAGYSTEM-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.05
Rot. Bonds7

About N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 55607309) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID55607309
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC NameN-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCSCCC(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)c1nnc2ccccn12
InChIInChI=1S/C17H20F3N5O2S/c1-28-7-5-12(15-23-22-13-4-2-3-6-25(13)15)21-16(27)11-8-14(26)24(9-11)10-17(18,19)20/h2-4,6,11-12H,5,7-10H2,1H3,(H,21,27)
InChIKeyNXJZFSIAGYSTEM-UHFFFAOYSA-N
XLogP2.05
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 55607309) is N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CSCCC(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)c1nnc2ccccn12.
What is the InChIKey of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is NXJZFSIAGYSTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2S/c1-28-7-5-12(15-23-22-13-4-2-3-6-25(13)15)21-16(27)11-8-14(26)24(9-11)10-17(18,19)20/h2-4,6,11-12H,5,7-10H2,1H3,(H,21,27).
What are the key properties of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55607309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).