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

C22H18F8N6O3 — CID 155252053

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1cc(F)c(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C(O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C22H18F8N6O3/c1-8-2-12(23)10(15-4-11(21(25,26)27)16-18(31)32-7-33-36(15)16)3-9(8)19(38)34-14-6-35(5-13(14)24)20(39)17(37)22(28,29)30/h2-4,7,13-14,17,37H,5-6H2,1H3,(H,34,38)(H2,31,32,33)/t13-,14+,17?/m0/s1
InChIKeyAUODBCDBQNCWEI-RFOFMGPBSA-N
MW566.41 g/mol
LogP2.65
Rot. Bonds4

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155252053) has the molecular formula C22H18F8N6O3 and a molecular weight of 566.41 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155252053
Molecular FormulaC22H18F8N6O3
Molecular Weight566.41 g/mol
Exact Mass566.13
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1cc(F)c(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C(O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C22H18F8N6O3/c1-8-2-12(23)10(15-4-11(21(25,26)27)16-18(31)32-7-33-36(15)16)3-9(8)19(38)34-14-6-35(5-13(14)24)20(39)17(37)22(28,29)30/h2-4,7,13-14,17,37H,5-6H2,1H3,(H,34,38)(H2,31,32,33)/t13-,14+,17?/m0/s1
InChIKeyAUODBCDBQNCWEI-RFOFMGPBSA-N
XLogP2.65
TPSA125.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide
CID 155251731
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251809
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155252117
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]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251840
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(6-methylpyridazine-3-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251613
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide
CID 155251620
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 155253077
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-fluoro-4-methylbenzamide
CID 155252761
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide
CID 155252214
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)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluoro-2-methoxybenzamide
CID 155253048

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 155252053) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1cc(F)c(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C(O)C(F)(F)F)C[C@@H]1F.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is AUODBCDBQNCWEI-RFOFMGPBSA-N. The full InChI is InChI=1S/C22H18F8N6O3/c1-8-2-12(23)10(15-4-11(21(25,26)27)16-18(31)32-7-33-36(15)16)3-9(8)19(38)34-14-6-35(5-13(14)24)20(39)17(37)22(28,29)30/h2-4,7,13-14,17,37H,5-6H2,1H3,(H,34,38)(H2,31,32,33)/t13-,14+,17?/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 566.41 g/mol, XLogP of 2.65, 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]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155252053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).