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

C25H18F6N6O2 — CID 155251991

IUPAC3-[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
SMILESNc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)c5ccc(F)c(F)c5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C25H18F6N6O2/c26-16-5-4-14(7-17(16)27)24(39)36-9-18(28)19(10-36)35-23(38)13-3-1-2-12(6-13)20-8-15(25(29,30)31)21-22(32)33-11-34-37(20)21/h1-8,11,18-19H,9-10H2,(H,35,38)(H2,32,33,34)/t18-,19+/m0/s1
InChIKeyFLGZILGVUHORDD-RBUKOAKNSA-N
MW548.45 g/mol
LogP3.87
Rot. Bonds4

About 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

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 (PubChem CID 155251991) has the molecular formula C25H18F6N6O2 and a molecular weight of 548.45 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-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]benzamide
PubChem CID155251991
Molecular FormulaC25H18F6N6O2
Molecular Weight548.45 g/mol
Exact Mass548.14
IUPAC Name3-[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
SMILESNc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)c5ccc(F)c(F)c5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C25H18F6N6O2/c26-16-5-4-14(7-17(16)27)24(39)36-9-18(28)19(10-36)35-23(38)13-3-1-2-12(6-13)20-8-15(25(29,30)31)21-22(32)33-11-34-37(20)21/h1-8,11,18-19H,9-10H2,(H,35,38)(H2,32,33,34)/t18-,19+/m0/s1
InChIKeyFLGZILGVUHORDD-RBUKOAKNSA-N
XLogP3.87
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 155252515
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
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]-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]-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]-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)-1-(2,5-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 155252221
3-[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]-4-fluorobenzamide
CID 155252701
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,6-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252411
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251595

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-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]benzamide (CID 155251991) is 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.
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-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]benzamide is Nc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)c5ccc(F)c(F)c5)C[C@@H]4F)c3)cc(C(F)(F)F)c12.
What is the InChIKey of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,4-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]benzamide?
The InChIKey is FLGZILGVUHORDD-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H18F6N6O2/c26-16-5-4-14(7-17(16)27)24(39)36-9-18(28)19(10-36)35-23(38)13-3-1-2-12(6-13)20-8-15(25(29,30)31)21-22(32)33-11-34-37(20)21/h1-8,11,18-19H,9-10H2,(H,35,38)(H2,32,33,34)/t18-,19+/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-(3,4-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]benzamide?
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,4-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]benzamide has a molecular weight of 548.45 g/mol, XLogP of 3.87, 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-(3,4-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155251991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).