methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate

C24H19F3N8O3 — CID 58118791

IUPACmethyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(Nc3ccc(-c4c(C(=O)NCC(F)(F)F)cn5ncnc(N)c45)cc3)nc12
InChIInChI=1S/C24H19F3N8O3/c1-38-22(37)14-3-2-4-16-18(14)34-23(33-16)32-13-7-5-12(6-8-13)17-15(21(36)29-10-24(25,26)27)9-35-19(17)20(28)30-11-31-35/h2-9,11H,10H2,1H3,(H,29,36)(H2,28,30,31)(H2,32,33,34)
InChIKeyBKQCBWLJTIWPFL-UHFFFAOYSA-N
MW524.46 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate

methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate (PubChem CID 58118791) has the molecular formula C24H19F3N8O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate
PubChem CID58118791
Molecular FormulaC24H19F3N8O3
Molecular Weight524.46 g/mol
Exact Mass524.15
IUPAC Namemethyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(Nc3ccc(-c4c(C(=O)NCC(F)(F)F)cn5ncnc(N)c45)cc3)nc12
InChIInChI=1S/C24H19F3N8O3/c1-38-22(37)14-3-2-4-16-18(14)34-23(33-16)32-13-7-5-12(6-8-13)17-15(21(36)29-10-24(25,26)27)9-35-19(17)20(28)30-11-31-35/h2-9,11H,10H2,1H3,(H,29,36)(H2,28,30,31)(H2,32,33,34)
InChIKeyBKQCBWLJTIWPFL-UHFFFAOYSA-N
XLogP3.68
TPSA152.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate (CID 58118791) is methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(Nc3ccc(-c4c(C(=O)NCC(F)(F)F)cn5ncnc(N)c45)cc3)nc12.
What is the InChIKey of methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate?
The InChIKey is BKQCBWLJTIWPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O3/c1-38-22(37)14-3-2-4-16-18(14)34-23(33-16)32-13-7-5-12(6-8-13)17-15(21(36)29-10-24(25,26)27)9-35-19(17)20(28)30-11-31-35/h2-9,11H,10H2,1H3,(H,29,36)(H2,28,30,31)(H2,32,33,34).
What are the key properties of methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate?
methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate has a molecular weight of 524.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 58118791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).