N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid

C23H27F3N6O5 — CID 46938615

IUPACN-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NCCOC)ccc3C)c2c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N6O3.C2HF3O2/c1-5-22-21(29)16-11-27-18(14(16)3)19(24-12-25-27)26-17-10-15(7-6-13(17)2)20(28)23-8-9-30-4;3-2(4,5)1(6)7/h6-7,10-12H,5,8-9H2,1-4H3,(H,22,29)(H,23,28)(H,24,25,26);(H,6,7)
InChIKeyNXOYCZWTFQJYGY-UHFFFAOYSA-N
MW524.50 g/mol
LogP2.85
Rot. Bonds8

About N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid

N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46938615) has the molecular formula C23H27F3N6O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46938615
Molecular FormulaC23H27F3N6O5
Molecular Weight524.50 g/mol
Exact Mass524.20
IUPAC NameN-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NCCOC)ccc3C)c2c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N6O3.C2HF3O2/c1-5-22-21(29)16-11-27-18(14(16)3)19(24-12-25-27)26-17-10-15(7-6-13(17)2)20(28)23-8-9-30-4;3-2(4,5)1(6)7/h6-7,10-12H,5,8-9H2,1-4H3,(H,22,29)(H,23,28)(H,24,25,26);(H,6,7)
InChIKeyNXOYCZWTFQJYGY-UHFFFAOYSA-N
XLogP2.85
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 46938615) is N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NCCOC)ccc3C)c2c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NXOYCZWTFQJYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3.C2HF3O2/c1-5-22-21(29)16-11-27-18(14(16)3)19(24-12-25-27)26-17-10-15(7-6-13(17)2)20(28)23-8-9-30-4;3-2(4,5)1(6)7/h6-7,10-12H,5,8-9H2,1-4H3,(H,22,29)(H,23,28)(H,24,25,26);(H,6,7).
What are the key properties of N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid?
N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46938615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).