5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide

C25H19ClF3N7O — CID 139348799

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C25H19ClF3N7O/c1-14-2-5-16(20-9-19(25(27,28)29)22-23(30)31-12-33-36(20)22)8-18(14)24(37)34-21-11-35(13-32-21)10-15-3-6-17(26)7-4-15/h2-9,11-13H,10H2,1H3,(H,34,37)(H2,30,31,33)
InChIKeyDWDSOXMUWBZOQJ-UHFFFAOYSA-N
MW525.92 g/mol
LogP5.46
Rot. Bonds5

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide (PubChem CID 139348799) has the molecular formula C25H19ClF3N7O and a molecular weight of 525.92 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide
PubChem CID139348799
Molecular FormulaC25H19ClF3N7O
Molecular Weight525.92 g/mol
Exact Mass525.13
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C25H19ClF3N7O/c1-14-2-5-16(20-9-19(25(27,28)29)22-23(30)31-12-33-36(20)22)8-18(14)24(37)34-21-11-35(13-32-21)10-15-3-6-17(26)7-4-15/h2-9,11-13H,10H2,1H3,(H,34,37)(H2,30,31,33)
InChIKeyDWDSOXMUWBZOQJ-UHFFFAOYSA-N
XLogP5.46
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.92
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide (CID 139348799) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-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-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide is Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide?
The InChIKey is DWDSOXMUWBZOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N7O/c1-14-2-5-16(20-9-19(25(27,28)29)22-23(30)31-12-33-36(20)22)8-18(14)24(37)34-21-11-35(13-32-21)10-15-3-6-17(26)7-4-15/h2-9,11-13H,10H2,1H3,(H,34,37)(H2,30,31,33).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide has a molecular weight of 525.92 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 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]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylbenzamide is sourced from PubChem (CID 139348799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).