4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid

C21H12F3N5O5 — CID 140502372

IUPAC4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1nnc2cc(Oc3ccncc3C(=O)O)ccc2n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H12F3N5O5/c22-21(23,24)34-12-3-1-11(2-4-12)18(30)27-20-26-15-6-5-13(9-16(15)28-29-20)33-17-7-8-25-10-14(17)19(31)32/h1-10H,(H,31,32)(H,26,27,29,30)
InChIKeyRSPGENRYNFKJOH-UHFFFAOYSA-N
MW471.35 g/mol
LogP4.06
Rot. Bonds6

About 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid

4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid (PubChem CID 140502372) has the molecular formula C21H12F3N5O5 and a molecular weight of 471.35 g/mol. Its IUPAC name is 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid
PubChem CID140502372
Molecular FormulaC21H12F3N5O5
Molecular Weight471.35 g/mol
Exact Mass471.08
IUPAC Name4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1nnc2cc(Oc3ccncc3C(=O)O)ccc2n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H12F3N5O5/c22-21(23,24)34-12-3-1-11(2-4-12)18(30)27-20-26-15-6-5-13(9-16(15)28-29-20)33-17-7-8-25-10-14(17)19(31)32/h1-10H,(H,31,32)(H,26,27,29,30)
InChIKeyRSPGENRYNFKJOH-UHFFFAOYSA-N
XLogP4.06
TPSA136.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid (CID 140502372) is 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid is O=C(Nc1nnc2cc(Oc3ccncc3C(=O)O)ccc2n1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid?
The InChIKey is RSPGENRYNFKJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N5O5/c22-21(23,24)34-12-3-1-11(2-4-12)18(30)27-20-26-15-6-5-13(9-16(15)28-29-20)33-17-7-8-25-10-14(17)19(31)32/h1-10H,(H,31,32)(H,26,27,29,30).
What are the key properties of 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid?
4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid has a molecular weight of 471.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(trifluoromethoxy)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 140502372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).