5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide

C23H18F8N6O2 — CID 155252071

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
SMILESNc1ncnn2c(-c3ccc(C(F)(F)F)c(C(=O)N[C@@H]4CN(C(=O)C5(F)CC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H18F8N6O2/c24-14-7-36(20(39)21(25)3-4-21)8-15(14)35-19(38)11-5-10(1-2-12(11)22(26,27)28)16-6-13(23(29,30)31)17-18(32)33-9-34-37(16)17/h1-2,5-6,9,14-15H,3-4,7-8H2,(H,35,38)(H2,32,33,34)/t14-,15+/m0/s1
InChIKeyGKJYRBKWQUOUSS-LSDHHAIUSA-N
MW562.42 g/mol
LogP3.80
Rot. Bonds4

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide (PubChem CID 155252071) has the molecular formula C23H18F8N6O2 and a molecular weight of 562.42 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
PubChem CID155252071
Molecular FormulaC23H18F8N6O2
Molecular Weight562.42 g/mol
Exact Mass562.14
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
SMILESNc1ncnn2c(-c3ccc(C(F)(F)F)c(C(=O)N[C@@H]4CN(C(=O)C5(F)CC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H18F8N6O2/c24-14-7-36(20(39)21(25)3-4-21)8-15(14)35-19(38)11-5-10(1-2-12(11)22(26,27)28)16-6-13(23(29,30)31)17-18(32)33-9-34-37(16)17/h1-2,5-6,9,14-15H,3-4,7-8H2,(H,35,38)(H2,32,33,34)/t14-,15+/m0/s1
InChIKeyGKJYRBKWQUOUSS-LSDHHAIUSA-N
XLogP3.80
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethoxy)benzamide
CID 155252833
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-(trifluoromethyl)benzamide
CID 155252352
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide
CID 155253145
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-fluorobenzamide
CID 155253032
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 155252248
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-methylbenzamide
CID 155251857
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155252675
5-[4-amino-5-(trifluoromethyl)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-methylbenzamide
CID 155251853
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide
CID 155251994
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethyl-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]benzamide
CID 155252635
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,5-difluoropyridine-4-carbonyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 155252103
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 139348862

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide (CID 155252071) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide is Nc1ncnn2c(-c3ccc(C(F)(F)F)c(C(=O)N[C@@H]4CN(C(=O)C5(F)CC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is GKJYRBKWQUOUSS-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H18F8N6O2/c24-14-7-36(20(39)21(25)3-4-21)8-15(14)35-19(38)11-5-10(1-2-12(11)22(26,27)28)16-6-13(23(29,30)31)17-18(32)33-9-34-37(16)17/h1-2,5-6,9,14-15H,3-4,7-8H2,(H,35,38)(H2,32,33,34)/t14-,15+/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 562.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 155252071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).