methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate

C18H17F3N6O2 — CID 133460161

About methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate

methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate (PubChem CID 133460161) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate
• PubChem CID: 133460161
• Molecular Formula: C18H17F3N6O2
• Molecular Weight: 406.37 g/mol
• Exact Mass: 406.14
• IUPAC Name: methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(CNc2cc(C)nc3nc(C(F)(F)F)nn23)nc1C1CC1
• InChI: InChI=1S/C18H17F3N6O2/c1-9-7-13(27-17(23-9)25-16(26-27)18(19,20)21)22-8-11-5-6-12(15(28)29-2)14(24-11)10-3-4-10/h5-7,10,22H,3-4,8H2,1-2H3
• InChIKey: MXKHGXROOMJUJZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.37
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate (CID 133460161) is methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNc2cc(C)nc3nc(C(F)(F)F)nn23)nc1C1CC1.

What is the InChIKey of methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate?

The InChIKey is MXKHGXROOMJUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-9-7-13(27-17(23-9)25-16(26-27)18(19,20)21)22-8-11-5-6-12(15(28)29-2)14(24-11)10-3-4-10/h5-7,10,22H,3-4,8H2,1-2H3.

What are the key properties of methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate?

methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 406.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 133460161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).