4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

C20H13F3N8O2 — CID 58118728

IUPAC4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESNc1ncnn2cc(C(=O)O)c(-c3ccc(Nc4nc5nc(C(F)(F)F)ccc5[nH]4)cc3)c12
InChIInChI=1S/C20H13F3N8O2/c21-20(22,23)13-6-5-12-17(29-13)30-19(28-12)27-10-3-1-9(2-4-10)14-11(18(32)33)7-31-15(14)16(24)25-8-26-31/h1-8H,(H,32,33)(H2,24,25,26)(H2,27,28,29,30)
InChIKeyNESDYKCOYAOZSV-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.71
Rot. Bonds4

About 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 58118728) has the molecular formula C20H13F3N8O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
PubChem CID58118728
Molecular FormulaC20H13F3N8O2
Molecular Weight454.37 g/mol
Exact Mass454.11
IUPAC Name4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESNc1ncnn2cc(C(=O)O)c(-c3ccc(Nc4nc5nc(C(F)(F)F)ccc5[nH]4)cc3)c12
InChIInChI=1S/C20H13F3N8O2/c21-20(22,23)13-6-5-12-17(29-13)30-19(28-12)27-10-3-1-9(2-4-10)14-11(18(32)33)7-31-15(14)16(24)25-8-26-31/h1-8H,(H,32,33)(H2,24,25,26)(H2,27,28,29,30)
InChIKeyNESDYKCOYAOZSV-UHFFFAOYSA-N
XLogP3.71
TPSA147.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The IUPAC name of 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (CID 58118728) is 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.
What is the SMILES notation for 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The canonical SMILES for 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is Nc1ncnn2cc(C(=O)O)c(-c3ccc(Nc4nc5nc(C(F)(F)F)ccc5[nH]4)cc3)c12.
What is the InChIKey of 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The InChIKey is NESDYKCOYAOZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N8O2/c21-20(22,23)13-6-5-12-17(29-13)30-19(28-12)27-10-3-1-9(2-4-10)14-11(18(32)33)7-31-15(14)16(24)25-8-26-31/h1-8H,(H,32,33)(H2,24,25,26)(H2,27,28,29,30).
What are the key properties of 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 454.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 58118728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).