N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide

C22H13F5N8O — CID 165113807

IUPACN-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide
SMILESNc1ncnn2c(-c3cnn(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)c(F)cc4F)c3)cnc12
InChIInChI=1S/C22H13F5N8O/c23-14-5-15(24)17(6-16(14)33-21(36)11-2-1-3-13(4-11)22(25,26)27)34-9-12(7-31-34)18-8-29-20-19(28)30-10-32-35(18)20/h1-10H,(H,33,36)(H2,28,30,32)
InChIKeyUVSAFCGTRFDMBT-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.11
Rot. Bonds4

About N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide

N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide (PubChem CID 165113807) has the molecular formula C22H13F5N8O and a molecular weight of 500.39 g/mol. Its IUPAC name is N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide
PubChem CID165113807
Molecular FormulaC22H13F5N8O
Molecular Weight500.39 g/mol
Exact Mass500.11
IUPAC NameN-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide
SMILESNc1ncnn2c(-c3cnn(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)c(F)cc4F)c3)cnc12
InChIInChI=1S/C22H13F5N8O/c23-14-5-15(24)17(6-16(14)33-21(36)11-2-1-3-13(4-11)22(25,26)27)34-9-12(7-31-34)18-8-29-20-19(28)30-10-32-35(18)20/h1-10H,(H,33,36)(H2,28,30,32)
InChIKeyUVSAFCGTRFDMBT-UHFFFAOYSA-N
XLogP4.11
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 165113845
N-[3-[4-(6-amino-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 165113852
N-[3-(2-aminopyrimidin-5-yl)-2-methylphenyl]-3-(trifluoromethyl)benzamide
CID 70860526
N-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 26522930
N-[2-(5-methyl-1,5-dihydropyrazol-2-yl)-6-oxo-1H-pyrimidin-5-yl]-3-(trifluoromethyl)benzamide
CID 123462095
N-(2-bromophenyl)-3-(trifluoromethyl)benzamide
CID 2561322
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
N-[3-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 165113796
N-[2-amino-4-(trifluoromethyl)phenyl]benzamide
CID 16775395
3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]benzoic acid
CID 58156960
3-(trifluoromethyl)-N-[5-[3-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 177345180
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide (CID 165113807) is N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide is Nc1ncnn2c(-c3cnn(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)c(F)cc4F)c3)cnc12.
What is the InChIKey of N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UVSAFCGTRFDMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N8O/c23-14-5-15(24)17(6-16(14)33-21(36)11-2-1-3-13(4-11)22(25,26)27)34-9-12(7-31-34)18-8-29-20-19(28)30-10-32-35(18)20/h1-10H,(H,33,36)(H2,28,30,32).
What are the key properties of N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide?
N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 165113807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).