5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide

C23H17F4N7O3 — CID 139349244

IUPAC5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2c(C#N)cc3c(N)ncnn23)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C23H17F4N7O3/c1-11(15-7-14(3-4-17(15)24)37-23(25,26)27)33-21(35)16-5-13(9-30-22(16)36-2)19-12(8-28)6-18-20(29)31-10-32-34(18)19/h3-7,9-11H,1-2H3,(H,33,35)(H2,29,31,32)/t11-/m1/s1
InChIKeyXIFLWNCNIJGOMR-LLVKDONJSA-N
MW515.43 g/mol
LogP3.78
Rot. Bonds6

About 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide

5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide (PubChem CID 139349244) has the molecular formula C23H17F4N7O3 and a molecular weight of 515.43 g/mol. Its IUPAC name is 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide
PubChem CID139349244
Molecular FormulaC23H17F4N7O3
Molecular Weight515.43 g/mol
Exact Mass515.13
IUPAC Name5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2c(C#N)cc3c(N)ncnn23)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C23H17F4N7O3/c1-11(15-7-14(3-4-17(15)24)37-23(25,26)27)33-21(35)16-5-13(9-30-22(16)36-2)19-12(8-28)6-18-20(29)31-10-32-34(18)19/h3-7,9-11H,1-2H3,(H,33,35)(H2,29,31,32)/t11-/m1/s1
InChIKeyXIFLWNCNIJGOMR-LLVKDONJSA-N
XLogP3.78
TPSA140.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide (CID 139349244) is 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2c(C#N)cc3c(N)ncnn23)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is XIFLWNCNIJGOMR-LLVKDONJSA-N. The full InChI is InChI=1S/C23H17F4N7O3/c1-11(15-7-14(3-4-17(15)24)37-23(25,26)27)33-21(35)16-5-13(9-30-22(16)36-2)19-12(8-28)6-18-20(29)31-10-32-34(18)19/h3-7,9-11H,1-2H3,(H,33,35)(H2,29,31,32)/t11-/m1/s1.
What are the key properties of 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide?
5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 515.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 139349244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).