5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C21H20F5N7O4 — CID 155252409

IUPAC5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C21H20F5N7O4/c1-20(36,21(24,25)26)19(35)32-6-12(23)13(7-32)31-17(34)10-3-9(5-28-18(10)37-2)14-4-11(22)15-16(27)29-8-30-33(14)15/h3-5,8,12-13,36H,6-7H2,1-2H3,(H,31,34)(H2,27,29,30)/t12-,13+,20+/m0/s1
InChIKeyGISSJXVNWCLRPC-MRRFBWAASA-N
MW529.43 g/mol
LogP1.11
Rot. Bonds5

About 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252409) has the molecular formula C21H20F5N7O4 and a molecular weight of 529.43 g/mol. Its IUPAC name is 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155252409
Molecular FormulaC21H20F5N7O4
Molecular Weight529.43 g/mol
Exact Mass529.15
IUPAC Name5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C21H20F5N7O4/c1-20(36,21(24,25)26)19(35)32-6-12(23)13(7-32)31-17(34)10-3-9(5-28-18(10)37-2)14-4-11(22)15-16(27)29-8-30-33(14)15/h3-5,8,12-13,36H,6-7H2,1-2H3,(H,31,34)(H2,27,29,30)/t12-,13+,20+/m0/s1
InChIKeyGISSJXVNWCLRPC-MRRFBWAASA-N
XLogP1.11
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide with MolForge

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Related Compounds

5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 157348240
5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251675
5-[4-amino-5-[[3-(trifluoromethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252322
5-[4-amino-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252307
5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253055
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348746
5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252371
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251875
5-[4-amino-5-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253017
5-[4-amino-5-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253014
5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348779
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,3-difluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]benzamide
CID 155252846

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252409) is 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]1F.
What is the InChIKey of 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is GISSJXVNWCLRPC-MRRFBWAASA-N. The full InChI is InChI=1S/C21H20F5N7O4/c1-20(36,21(24,25)26)19(35)32-6-12(23)13(7-32)31-17(34)10-3-9(5-28-18(10)37-2)14-4-11(22)15-16(27)29-8-30-33(14)15/h3-5,8,12-13,36H,6-7H2,1-2H3,(H,31,34)(H2,27,29,30)/t12-,13+,20+/m0/s1.
What are the key properties of 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 529.43 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).