ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate

C23H17F3N8O3 — CID 69327329

IUPACethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(-c3cc(C#N)n4ncnc(N)c34)cc2)n1
InChIInChI=1S/C23H17F3N8O3/c1-2-37-21(35)17-7-13(23(24,25)26)8-18(32-17)33-22(36)31-14-5-3-12(4-6-14)16-9-15(10-27)34-19(16)20(28)29-11-30-34/h3-9,11H,2H2,1H3,(H2,28,29,30)(H2,31,32,33,36)
InChIKeyYYBLTAOKYLHKPF-UHFFFAOYSA-N
MW510.44 g/mol
LogP4.08
Rot. Bonds5

About ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate

ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 69327329) has the molecular formula C23H17F3N8O3 and a molecular weight of 510.44 g/mol. Its IUPAC name is ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID69327329
Molecular FormulaC23H17F3N8O3
Molecular Weight510.44 g/mol
Exact Mass510.14
IUPAC Nameethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(-c3cc(C#N)n4ncnc(N)c34)cc2)n1
InChIInChI=1S/C23H17F3N8O3/c1-2-37-21(35)17-7-13(23(24,25)26)8-18(32-17)33-22(36)31-14-5-3-12(4-6-14)16-9-15(10-27)34-19(16)20(28)29-11-30-34/h3-9,11H,2H2,1H3,(H2,28,29,30)(H2,31,32,33,36)
InChIKeyYYBLTAOKYLHKPF-UHFFFAOYSA-N
XLogP4.08
TPSA160.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate with MolForge

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Related Compounds

US11780845, Example 853
CID 169284295
4-amino-N-tert-butyl-5-[4-[[6-(trifluoromethyl)pyridin-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 17751588
N-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-N'-[6-(trifluoromethyl)pyridin-2-yl]urea
CID 17751589
Ethyl 4-amino-5-[4-[[5-(trifluoromethyl)pyridin-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57757930
Ethyl 4-amino-5-[4-[[6-(trifluoromethyl)pyridin-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57757931
Ethyl 4-amino-5-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57757953
Ethyl 4-amino-5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57757956
Ethyl 4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57758119
[1-Amino-2-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]oxyethyl]-ethoxy-oxoazanium
CID 57758295
Ethyl 2-(4-amino-5-{4-[({[4-(trifluoromethyl)pyridin-2-yl]amino}carbonyl)amino]phenyl}pyrrolo[2,1-f][1,2,4]triazin-6-yl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 57758298
Ethyl 4-amino-7-(4-fluorophenyl)-5-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57955211
1-[4-[4-Amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[6-(trifluoromethyl)pyridin-2-yl]urea
CID 57955220

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of 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) is ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(-c3cc(C#N)n4ncnc(N)c34)cc2)n1.
What is the InChIKey of ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is YYBLTAOKYLHKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N8O3/c1-2-37-21(35)17-7-13(23(24,25)26)8-18(32-17)33-22(36)31-14-5-3-12(4-6-14)16-9-15(10-27)34-19(16)20(28)29-11-30-34/h3-9,11H,2H2,1H3,(H2,28,29,30)(H2,31,32,33,36).
What are the key properties of ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 510.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 69327329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).