4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid

C20H14F3N7O3 — CID 59231993

IUPAC4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESNc1ncnn2c(C(=O)O)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)n4)cc3)c12
InChIInChI=1S/C20H14F3N7O3/c21-20(22,23)14-2-1-3-15(28-14)29-19(33)27-11-6-4-10(5-7-11)12-8-13(18(31)32)30-16(12)17(24)25-9-26-30/h1-9H,(H,31,32)(H2,24,25,26)(H2,27,28,29,33)
InChIKeyVQHIJCCCIDCIFL-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.73
Rot. Bonds4

About 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid

4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 59231993) has the molecular formula C20H14F3N7O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID59231993
Molecular FormulaC20H14F3N7O3
Molecular Weight457.37 g/mol
Exact Mass457.11
IUPAC Name4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESNc1ncnn2c(C(=O)O)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)n4)cc3)c12
InChIInChI=1S/C20H14F3N7O3/c21-20(22,23)14-2-1-3-15(28-14)29-19(33)27-11-6-4-10(5-7-11)12-8-13(18(31)32)30-16(12)17(24)25-9-26-30/h1-9H,(H,31,32)(H2,24,25,26)(H2,27,28,29,33)
InChIKeyVQHIJCCCIDCIFL-UHFFFAOYSA-N
XLogP3.73
TPSA147.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 162604491
1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 59232186
1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 150398039
1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea
CID 59232079
4-amino-1-tert-butyl-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-2H-pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 150057590
1-[4-[4-amino-7-(2-bromoacetyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232168
1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460
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
ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate
CID 69327329
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-amino-5-phenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)ethanone
CID 141191652
1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 87065257

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 59231993) is 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid is Nc1ncnn2c(C(=O)O)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)n4)cc3)c12.
What is the InChIKey of 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is VQHIJCCCIDCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O3/c21-20(22,23)14-2-1-3-15(28-14)29-19(33)27-11-6-4-10(5-7-11)12-8-13(18(31)32)30-16(12)17(24)25-9-26-30/h1-9H,(H,31,32)(H2,24,25,26)(H2,27,28,29,33).
What are the key properties of 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid?
4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 457.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 59231993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).