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

C24H26F4N6O2 — CID 155252515

IUPAC3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide
SMILESCC(C)(C)CC(=O)N1C[C@H](F)[C@H](NC(=O)c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1
InChIInChI=1S/C24H26F4N6O2/c1-23(2,3)9-19(35)33-10-16(25)17(11-33)32-22(36)14-6-4-5-13(7-14)18-8-15(24(26,27)28)20-21(29)30-12-31-34(18)20/h4-8,12,16-17H,9-11H2,1-3H3,(H,32,36)(H2,29,30,31)/t16-,17+/m0/s1
InChIKeyVFZWMPNUTILLHR-DLBZAZTESA-N
MW506.50 g/mol
LogP3.71
Rot. Bonds4

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

3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide (PubChem CID 155252515) has the molecular formula C24H26F4N6O2 and a molecular weight of 506.50 g/mol. Its IUPAC name is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide
PubChem CID155252515
Molecular FormulaC24H26F4N6O2
Molecular Weight506.50 g/mol
Exact Mass506.21
IUPAC Name3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide
SMILESCC(C)(C)CC(=O)N1C[C@H](F)[C@H](NC(=O)c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1
InChIInChI=1S/C24H26F4N6O2/c1-23(2,3)9-19(35)33-10-16(25)17(11-33)32-22(36)14-6-4-5-13(7-14)18-8-15(24(26,27)28)20-21(29)30-12-31-34(18)20/h4-8,12,16-17H,9-11H2,1-3H3,(H,32,36)(H2,29,30,31)/t16-,17+/m0/s1
InChIKeyVFZWMPNUTILLHR-DLBZAZTESA-N
XLogP3.71
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide
CID 155252542
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
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 155251811
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,4-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 155251991
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide
CID 155251711
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
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]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide
CID 155252616
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155252502
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]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methylbenzamide
CID 155251853

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide?
The IUPAC name of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide (CID 155252515) is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide is CC(C)(C)CC(=O)N1C[C@H](F)[C@H](NC(=O)c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1.
What is the InChIKey of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide?
The InChIKey is VFZWMPNUTILLHR-DLBZAZTESA-N. The full InChI is InChI=1S/C24H26F4N6O2/c1-23(2,3)9-19(35)33-10-16(25)17(11-33)32-22(36)14-6-4-5-13(7-14)18-8-15(24(26,27)28)20-21(29)30-12-31-34(18)20/h4-8,12,16-17H,9-11H2,1-3H3,(H,32,36)(H2,29,30,31)/t16-,17+/m0/s1.
What are the key properties of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide?
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide has a molecular weight of 506.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155252515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).