4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

C21H15F3N6O3 — CID 69387843

IUPAC4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESNc1ncnn2cc(C(=O)O)c(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)14-3-1-2-4-15(14)29-20(33)28-12-7-5-11(6-8-12)16-13(19(31)32)9-30-17(16)18(25)26-10-27-30/h1-10H,(H,31,32)(H2,25,26,27)(H2,28,29,33)
InChIKeyVJJZEBANIFGRPH-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.34
Rot. Bonds4

About 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 69387843) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
PubChem CID69387843
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESNc1ncnn2cc(C(=O)O)c(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)14-3-1-2-4-15(14)29-20(33)28-12-7-5-11(6-8-12)16-13(19(31)32)9-30-17(16)18(25)26-10-27-30/h1-10H,(H,31,32)(H2,25,26,27)(H2,28,29,33)
InChIKeyVJJZEBANIFGRPH-UHFFFAOYSA-N
XLogP4.34
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 90392175
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(2-propan-2-ylphenyl)urea
CID 174511106
1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 150398039
4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 89334210
4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 143155939
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea
CID 174511006
tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
CID 150607583
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
2,5-dimethyl-3-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4974601
4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 59231993
1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43992565
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid
CID 139349272

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The IUPAC name of 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (CID 69387843) is 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.
What is the SMILES notation for 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The canonical SMILES for 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is Nc1ncnn2cc(C(=O)O)c(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12.
What is the InChIKey of 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The InChIKey is VJJZEBANIFGRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c22-21(23,24)14-3-1-2-4-15(14)29-20(33)28-12-7-5-11(6-8-12)16-13(19(31)32)9-30-17(16)18(25)26-10-27-30/h1-10H,(H,31,32)(H2,25,26,27)(H2,28,29,33).
What are the key properties of 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 456.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 69387843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).