5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide

C23H20ClF7N6O3 — CID 155253041

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide
SMILESCc1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc(C(=O)N[C@@H]2CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]2F)c1Cl
InChIInChI=1S/C23H20ClF7N6O3/c1-9-3-10(15-5-12(22(26,27)28)17-18(32)33-8-34-37(15)17)4-11(16(9)24)19(38)35-14-7-36(6-13(14)25)20(39)21(2,40)23(29,30)31/h3-5,8,13-14,40H,6-7H2,1-2H3,(H,35,38)(H2,32,33,34)/t13-,14+,21+/m0/s1
InChIKeyOPUMHWNQMVQXKW-PXIJXODZSA-N
MW596.89 g/mol
LogP3.55
Rot. Bonds4

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide (PubChem CID 155253041) has the molecular formula C23H20ClF7N6O3 and a molecular weight of 596.89 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide
PubChem CID155253041
Molecular FormulaC23H20ClF7N6O3
Molecular Weight596.89 g/mol
Exact Mass596.12
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide
SMILESCc1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc(C(=O)N[C@@H]2CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]2F)c1Cl
InChIInChI=1S/C23H20ClF7N6O3/c1-9-3-10(15-5-12(22(26,27)28)17-18(32)33-8-34-37(15)17)4-11(16(9)24)19(38)35-14-7-36(6-13(14)25)20(39)21(2,40)23(29,30)31/h3-5,8,13-14,40H,6-7H2,1-2H3,(H,35,38)(H2,32,33,34)/t13-,14+,21+/m0/s1
InChIKeyOPUMHWNQMVQXKW-PXIJXODZSA-N
XLogP3.55
TPSA125.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.89
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]benzamide
CID 155252924
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]-2,3-difluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]benzamide
CID 155252846
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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-(trifluoromethoxy)benzamide
CID 155252320
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]benzamide
CID 155252976
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-(2,2,2-trifluoroethoxy)benzamide
CID 155252688
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]-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]-3-fluoro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]-2-methylbenzamide
CID 155252922
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 155252957
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide (CID 155253041) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide is Cc1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc(C(=O)N[C@@H]2CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]2F)c1Cl.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide?
The InChIKey is OPUMHWNQMVQXKW-PXIJXODZSA-N. The full InChI is InChI=1S/C23H20ClF7N6O3/c1-9-3-10(15-5-12(22(26,27)28)17-18(32)33-8-34-37(15)17)4-11(16(9)24)19(38)35-14-7-36(6-13(14)25)20(39)21(2,40)23(29,30)31/h3-5,8,13-14,40H,6-7H2,1-2H3,(H,35,38)(H2,32,33,34)/t13-,14+,21+/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide has a molecular weight of 596.89 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-chloro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 155253041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).