3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

C14H15ClF3N5O3 — CID 122005355

IUPAC3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)O
InChIInChI=1S/C14H15ClF3N5O3/c1-7(12(24)25)5-22(2)13(26)19-4-10-20-21-11-9(15)3-8(6-23(10)11)14(16,17)18/h3,6-7H,4-5H2,1-2H3,(H,19,26)(H,24,25)
InChIKeyZBGLNKRHJFMICX-UHFFFAOYSA-N
MW393.75 g/mol
LogP2.26
Rot. Bonds5

About 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122005355) has the molecular formula C14H15ClF3N5O3 and a molecular weight of 393.75 g/mol. Its IUPAC name is 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122005355
Molecular FormulaC14H15ClF3N5O3
Molecular Weight393.75 g/mol
Exact Mass393.08
IUPAC Name3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)O
InChIInChI=1S/C14H15ClF3N5O3/c1-7(12(24)25)5-22(2)13(26)19-4-10-20-21-11-9(15)3-8(6-23(10)11)14(16,17)18/h3,6-7H,4-5H2,1-2H3,(H,19,26)(H,24,25)
InChIKeyZBGLNKRHJFMICX-UHFFFAOYSA-N
XLogP2.26
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122005355) is 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)O.
What is the InChIKey of 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZBGLNKRHJFMICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5O3/c1-7(12(24)25)5-22(2)13(26)19-4-10-20-21-11-9(15)3-8(6-23(10)11)14(16,17)18/h3,6-7H,4-5H2,1-2H3,(H,19,26)(H,24,25).
What are the key properties of 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 393.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122005355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).