ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C20H22FN5O4 — CID 11223754

IUPACethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3F)c2c1C(C)C
InChIInChI=1S/C20H22FN5O4/c1-5-30-20(28)13-9-26-17(16(13)11(2)3)18(22-10-23-26)24-15-8-12(6-7-14(15)21)19(27)25-29-4/h6-11H,5H2,1-4H3,(H,25,27)(H,22,23,24)
InChIKeyXLGWCMNWLJXCJW-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.20
Rot. Bonds7

About ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 11223754) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID11223754
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Nameethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3F)c2c1C(C)C
InChIInChI=1S/C20H22FN5O4/c1-5-30-20(28)13-9-26-17(16(13)11(2)3)18(22-10-23-26)24-15-8-12(6-7-14(15)21)19(27)25-29-4/h6-11H,5H2,1-4H3,(H,25,27)(H,22,23,24)
InChIKeyXLGWCMNWLJXCJW-UHFFFAOYSA-N
XLogP3.20
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 11223754) is ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3F)c2c1C(C)C.
What is the InChIKey of ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is XLGWCMNWLJXCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-5-30-20(28)13-9-26-17(16(13)11(2)3)18(22-10-23-26)24-15-8-12(6-7-14(15)21)19(27)25-29-4/h6-11H,5H2,1-4H3,(H,25,27)(H,22,23,24).
What are the key properties of ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 415.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 11223754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).