5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid

C14H8F4N4O2 — CID 139349272

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid
SMILESNc1ncnn2c(-c3ccc(F)c(C(=O)O)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C14H8F4N4O2/c15-9-2-1-6(3-7(9)13(23)24)10-4-8(14(16,17)18)11-12(19)20-5-21-22(10)11/h1-5H,(H,23,24)(H2,19,20,21)
InChIKeyPYZHDLHLMCZOHE-UHFFFAOYSA-N
MW340.24 g/mol
LogP2.83
Rot. Bonds2

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid (PubChem CID 139349272) has the molecular formula C14H8F4N4O2 and a molecular weight of 340.24 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid
PubChem CID139349272
Molecular FormulaC14H8F4N4O2
Molecular Weight340.24 g/mol
Exact Mass340.06
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid
SMILESNc1ncnn2c(-c3ccc(F)c(C(=O)O)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C14H8F4N4O2/c15-9-2-1-6(3-7(9)13(23)24)10-4-8(14(16,17)18)11-12(19)20-5-21-22(10)11/h1-5H,(H,23,24)(H2,19,20,21)
InChIKeyPYZHDLHLMCZOHE-UHFFFAOYSA-N
XLogP2.83
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid (CID 139349272) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid is Nc1ncnn2c(-c3ccc(F)c(C(=O)O)c3)cc(C(F)(F)F)c12.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid?
The InChIKey is PYZHDLHLMCZOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N4O2/c15-9-2-1-6(3-7(9)13(23)24)10-4-8(14(16,17)18)11-12(19)20-5-21-22(10)11/h1-5H,(H,23,24)(H2,19,20,21).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid has a molecular weight of 340.24 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 139349272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).