2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

C22H23F2N7O3 — CID 11442803

IUPAC2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C22H23F2N7O3/c1-10(2)17-13(22-29-28-21(34-22)11(3)4)8-31-18(17)19(25-9-26-31)27-16-6-12(20(32)30-33-5)14(23)7-15(16)24/h6-11H,1-5H3,(H,30,32)(H,25,26,27)
InChIKeyVLXIXYDIKYYMAQ-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.34
Rot. Bonds7

About 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 11442803) has the molecular formula C22H23F2N7O3 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
PubChem CID11442803
Molecular FormulaC22H23F2N7O3
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Name2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C22H23F2N7O3/c1-10(2)17-13(22-29-28-21(34-22)11(3)4)8-31-18(17)19(25-9-26-31)27-16-6-12(20(32)30-33-5)14(23)7-15(16)24/h6-11H,1-5H3,(H,30,32)(H,25,26,27)
InChIKeyVLXIXYDIKYYMAQ-UHFFFAOYSA-N
XLogP4.34
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Bms-645737
CID 22273644
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
Ethyl 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 16726210
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
5-Isopropyl-4-(3-methoxycarbamoyl-4-methyl-phenylamino)-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 10319429
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-methyl-[1,2,4]oxadiazol-3-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 10388672
4-(4-Fluoro-3-methoxycarbamoyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 10409591
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
5-[6-(5-Cyclopropylmethyl-[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 11155938

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The IUPAC name of 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 11442803) is 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.
What is the SMILES notation for 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The canonical SMILES for 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(C)C)o4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The InChIKey is VLXIXYDIKYYMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O3/c1-10(2)17-13(22-29-28-21(34-22)11(3)4)8-31-18(17)19(25-9-26-31)27-16-6-12(20(32)30-33-5)14(23)7-15(16)24/h6-11H,1-5H3,(H,30,32)(H,25,26,27).
What are the key properties of 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 471.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 11442803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).