ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C20H22FN5O4 — CID 10409591

IUPACethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(F)c(C(=O)NOC)c3)c2c1C(C)C
InChIInChI=1S/C20H22FN5O4/c1-5-30-20(28)14-9-26-17(16(14)11(2)3)18(22-10-23-26)24-12-6-7-15(21)13(8-12)19(27)25-29-4/h6-11H,5H2,1-4H3,(H,25,27)(H,22,23,24)
InChIKeyJSXFHBHQIRBKOO-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.20
Rot. Bonds7

About ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 10409591) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID10409591
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Nameethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(F)c(C(=O)NOC)c3)c2c1C(C)C
InChIInChI=1S/C20H22FN5O4/c1-5-30-20(28)14-9-26-17(16(14)11(2)3)18(22-10-23-26)24-12-6-7-15(21)13(8-12)19(27)25-29-4/h6-11H,5H2,1-4H3,(H,25,27)(H,22,23,24)
InChIKeyJSXFHBHQIRBKOO-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'}

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Related Compounds

2,4-Difluoro-5-[5-isopropyl-6-(5-methyl-oxazol-2-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 10388612
2,4-Difluoro-5-[5-isopropyl-6-(5-isopropyl-[1,3,4]oxadiazol-2-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 11442803
Ethyl 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 16726210
4-[5-[(3-Fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 44449833
5-[6-(5-Dimethylamino-[1,3,4]oxadiazol-2-yl)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-2,4-difluoro-N-methoxy-benzamide
CID 9982235
5-[6-(5-Difluoromethyl-[1,3,4]oxadiazol-2-yl)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-2,4-difluoro-N-methoxy-benzamide
CID 10073832
4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-N-(2-methoxyethyl)-5-methylpyrrolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 10136387
5-Isopropyl-4-(3-methoxycarbamoyl-4-methyl-phenylamino)-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 10319429
[4-(2,4-Difluoro-5-methoxycarbamoyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-carbamic acid 3-piperidin-1-yl-propyl ester
CID 10325135
5-Isopropyl-4-(3-methoxycarbamoyl-phenylamino)-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 10386095
2,4-difluoro-5-(5-isopropyl-6-(5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl)pyrrolo(2,1-f)(1,2,4)triazin-4-ylamino)-N-methoxybenzamide
CID 10436729
2,4-Difluoro-5-[5-isopropyl-6-(5-methyl-[1,3,4]oxadiazol-2-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 10478569

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 10409591) is ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3ccc(F)c(C(=O)NOC)c3)c2c1C(C)C.
What is the InChIKey of ethyl 4-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is JSXFHBHQIRBKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-5-30-20(28)14-9-26-17(16(14)11(2)3)18(22-10-23-26)24-12-6-7-15(21)13(8-12)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-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[4-fluoro-3-(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-[4-fluoro-3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 10409591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).