ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate

C19H15F6N9O3 — CID 90680991

About ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate

ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate (PubChem CID 90680991) has the molecular formula C19H15F6N9O3 and a molecular weight of 531.38 g/mol. Its IUPAC name is ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate
• PubChem CID: 90680991
• Molecular Formula: C19H15F6N9O3
• Molecular Weight: 531.38 g/mol
• Exact Mass: 531.12
• IUPAC Name: ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate
• SMILES: CCOC(=O)Cn1nc(-n2cc(COc3cc(C(F)(F)F)nc(N)n3)nn2)c2ccc(C(F)(F)F)nc21
• InChI: InChI=1S/C19H15F6N9O3/c1-2-36-14(35)7-33-15-10(3-4-11(27-15)18(20,21)22)16(31-33)34-6-9(30-32-34)8-37-13-5-12(19(23,24)25)28-17(26)29-13/h3-6H,2,7-8H2,1H3,(H2,26,28,29)
• InChIKey: QWPPJCVULQOLMM-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 148.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate (CID 90680991) is ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate is CCOC(=O)Cn1nc(-n2cc(COc3cc(C(F)(F)F)nc(N)n3)nn2)c2ccc(C(F)(F)F)nc21.

What is the InChIKey of ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate?

The InChIKey is QWPPJCVULQOLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N9O3/c1-2-36-14(35)7-33-15-10(3-4-11(27-15)18(20,21)22)16(31-33)34-6-9(30-32-34)8-37-13-5-12(19(23,24)25)28-17(26)29-13/h3-6H,2,7-8H2,1H3,(H2,26,28,29).

What are the key properties of ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate?

ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate has a molecular weight of 531.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate is sourced from PubChem (CID 90680991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).