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

C20H21F2N5O4 — CID 11350984

IUPACethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)c(F)cc3F)c2c1C(C)C
InChIInChI=1S/C20H21F2N5O4/c1-5-31-20(29)12-8-27-17(16(12)10(2)3)18(23-9-24-27)25-15-6-11(19(28)26-30-4)13(21)7-14(15)22/h6-10H,5H2,1-4H3,(H,26,28)(H,23,24,25)
InChIKeyBXZXWTOOTLUIAH-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.34
Rot. Bonds7

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

ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 11350984) has the molecular formula C20H21F2N5O4 and a molecular weight of 433.42 g/mol. Its IUPAC name is ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID11350984
Molecular FormulaC20H21F2N5O4
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Nameethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)c(F)cc3F)c2c1C(C)C
InChIInChI=1S/C20H21F2N5O4/c1-5-31-20(29)12-8-27-17(16(12)10(2)3)18(23-9-24-27)25-15-6-11(19(28)26-30-4)13(21)7-14(15)22/h6-10H,5H2,1-4H3,(H,26,28)(H,23,24,25)
InChIKeyBXZXWTOOTLUIAH-UHFFFAOYSA-N
XLogP3.34
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 11350984) is ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)c(F)cc3F)c2c1C(C)C.
What is the InChIKey of ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is BXZXWTOOTLUIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O4/c1-5-31-20(29)12-8-27-17(16(12)10(2)3)18(23-9-24-27)25-15-6-11(19(28)26-30-4)13(21)7-14(15)22/h6-10H,5H2,1-4H3,(H,26,28)(H,23,24,25).
What are the key properties of ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 433.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 11350984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).