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

C25H21Cl2F4N7O2 — CID 155252482

IUPAC5-[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
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NC1CN(Cc2c(Cl)cccc2Cl)CC1F
InChIInChI=1S/C25H21Cl2F4N7O2/c1-40-24-13(23(39)36-19-10-37(9-18(19)28)8-14-16(26)3-2-4-17(14)27)5-12(7-33-24)20-6-15(25(29,30)31)21-22(32)34-11-35-38(20)21/h2-7,11,18-19H,8-10H2,1H3,(H,36,39)(H2,32,34,35)
InChIKeyZTNOCZVJOPTWFR-UHFFFAOYSA-N
MW598.39 g/mol
LogP4.66
Rot. Bonds6

About 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

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 (PubChem CID 155252482) has the molecular formula C25H21Cl2F4N7O2 and a molecular weight of 598.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID155252482
Molecular FormulaC25H21Cl2F4N7O2
Molecular Weight598.39 g/mol
Exact Mass597.11
IUPAC Name5-[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
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NC1CN(Cc2c(Cl)cccc2Cl)CC1F
InChIInChI=1S/C25H21Cl2F4N7O2/c1-40-24-13(23(39)36-19-10-37(9-18(19)28)8-14-16(26)3-2-4-17(14)27)5-12(7-33-24)20-6-15(25(29,30)31)21-22(32)34-11-35-38(20)21/h2-7,11,18-19H,8-10H2,1H3,(H,36,39)(H2,32,34,35)
InChIKeyZTNOCZVJOPTWFR-UHFFFAOYSA-N
XLogP4.66
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.39
LogP ≤ 54.66
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-[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-[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-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252200
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-[4-fluoro-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251722
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-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139349232
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
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
[(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 155251920
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)-1-(2-cyclohexylacetyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251841

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-[1-[(2,6-dichlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NC1CN(Cc2c(Cl)cccc2Cl)CC1F.
What is the InChIKey of 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?
The InChIKey is ZTNOCZVJOPTWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F4N7O2/c1-40-24-13(23(39)36-19-10-37(9-18(19)28)8-14-16(26)3-2-4-17(14)27)5-12(7-33-24)20-6-15(25(29,30)31)21-22(32)34-11-35-38(20)21/h2-7,11,18-19H,8-10H2,1H3,(H,36,39)(H2,32,34,35).
What are the key properties of 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?
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 has a molecular weight of 598.39 g/mol, XLogP of 4.66, 6 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-[1-[(2,6-dichlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).