5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide

C50H44F12N12O8 — CID 160825665

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(OC(F)F)c1ccc(F)cc1.COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(OC(F)F)c1ccc(F)cc1
InChIInChI=1S/2C25H22F6N6O4/c2*1-24(39,19(41-23(27)28)12-3-5-14(26)6-4-12)10-34-21(38)15-7-13(9-33-22(15)40-2)17-8-16(25(29,30)31)18-20(32)35-11-36-37(17)18/h2*3-9,11,19,23,39H,10H2,1-2H3,(H,34,38)(H2,32,35,36)
InChIKeySGCXFHSLNKLBOZ-UHFFFAOYSA-N
MW1168.95 g/mol
LogP8.00
Rot. Bonds18

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide (PubChem CID 160825665) has the molecular formula C50H44F12N12O8 and a molecular weight of 1168.95 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide
PubChem CID160825665
Molecular FormulaC50H44F12N12O8
Molecular Weight1168.95 g/mol
Exact Mass1168.32
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(OC(F)F)c1ccc(F)cc1.COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(OC(F)F)c1ccc(F)cc1
InChIInChI=1S/2C25H22F6N6O4/c2*1-24(39,19(41-23(27)28)12-3-5-14(26)6-4-12)10-34-21(38)15-7-13(9-33-22(15)40-2)17-8-16(25(29,30)31)18-20(32)35-11-36-37(17)18/h2*3-9,11,19,23,39H,10H2,1-2H3,(H,34,38)(H2,32,35,36)
InChIKeySGCXFHSLNKLBOZ-UHFFFAOYSA-N
XLogP8.00
TPSA273.78 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001168.95
LogP ≤ 58.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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Related Compounds

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide
CID 139364791
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide
CID 158311958
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139349052
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139349039
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
CID 139348980
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methoxypyridine-3-carboxamide
CID 139349296
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(3,4-difluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252336
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251692
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-methoxypyridine-3-carboxamide
CID 155251875
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-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348746
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(2,6-dichlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252482

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-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide (CID 160825665) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(OC(F)F)c1ccc(F)cc1.COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(OC(F)F)c1ccc(F)cc1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is SGCXFHSLNKLBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22F6N6O4/c2*1-24(39,19(41-23(27)28)12-3-5-14(26)6-4-12)10-34-21(38)15-7-13(9-33-22(15)40-2)17-8-16(25(29,30)31)18-20(32)35-11-36-37(17)18/h2*3-9,11,19,23,39H,10H2,1-2H3,(H,34,38)(H2,32,35,36).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 1168.95 g/mol, XLogP of 8.00, 18 rotatable bonds, 6 hydrogen bond donors, and 18 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-[3-(difluoromethoxy)-3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 160825665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).