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

C24H22F4N8O2 — CID 155252126

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2cn(C)cn2)C[C@@H]1F
InChIInChI=1S/C24H22F4N8O2/c1-12-3-4-13(19-6-15(24(26,27)28)20-21(29)30-10-32-36(19)20)5-14(12)22(37)33-17-9-35(7-16(17)25)23(38)18-8-34(2)11-31-18/h3-6,8,10-11,16-17H,7,9H2,1-2H3,(H,33,37)(H2,29,30,32)/t16-,17+/m0/s1
InChIKeyWZZVXAWECXWTCY-DLBZAZTESA-N
MW530.49 g/mol
LogP2.63
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-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155252126) has the molecular formula C24H22F4N8O2 and a molecular weight of 530.49 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-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide.

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-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155252126
Molecular FormulaC24H22F4N8O2
Molecular Weight530.49 g/mol
Exact Mass530.18
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2cn(C)cn2)C[C@@H]1F
InChIInChI=1S/C24H22F4N8O2/c1-12-3-4-13(19-6-15(24(26,27)28)20-21(29)30-10-32-36(19)20)5-14(12)22(37)33-17-9-35(7-16(17)25)23(38)18-8-34(2)11-31-18/h3-6,8,10-11,16-17H,7,9H2,1-2H3,(H,33,37)(H2,29,30,32)/t16-,17+/m0/s1
InChIKeyWZZVXAWECXWTCY-DLBZAZTESA-N
XLogP2.63
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(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-[(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)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251837
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]-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-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 155252071
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]-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)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 155261558
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]-N-[(3R,4S)-1-(2,5-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 155252221
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

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-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
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-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 155252126) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-methylimidazole-4-carbonyl)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]-N-[(3R,4S)-4-fluoro-1-(1-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
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-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2cn(C)cn2)C[C@@H]1F.
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-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is WZZVXAWECXWTCY-DLBZAZTESA-N. The full InChI is InChI=1S/C24H22F4N8O2/c1-12-3-4-13(19-6-15(24(26,27)28)20-21(29)30-10-32-36(19)20)5-14(12)22(37)33-17-9-35(7-16(17)25)23(38)18-8-34(2)11-31-18/h3-6,8,10-11,16-17H,7,9H2,1-2H3,(H,33,37)(H2,29,30,32)/t16-,17+/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-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 530.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylimidazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155252126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).