5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

C23H19F7N4O4 — CID 117075595

IUPAC5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F4N4O2.C2HF3O2/c1-26-20(30)15-8-12(22)6-7-17(15)29-18-10-19(27-11-16(18)21(23,24)25)28-13-4-3-5-14(9-13)31-2;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,26,30)(H2,27,28,29);(H,6,7)
InChIKeyVYFSLFFPGLDTMX-UHFFFAOYSA-N
MW548.42 g/mol
LogP5.73
Rot. Bonds6

About 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117075595) has the molecular formula C23H19F7N4O4 and a molecular weight of 548.42 g/mol. Its IUPAC name is 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID117075595
Molecular FormulaC23H19F7N4O4
Molecular Weight548.42 g/mol
Exact Mass548.13
IUPAC Name5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F4N4O2.C2HF3O2/c1-26-20(30)15-8-12(22)6-7-17(15)29-18-10-19(27-11-16(18)21(23,24)25)28-13-4-3-5-14(9-13)31-2;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,26,30)(H2,27,28,29);(H,6,7)
InChIKeyVYFSLFFPGLDTMX-UHFFFAOYSA-N
XLogP5.73
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Vs-4718
CID 25073775
2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-yl)amino)benzamide
CID 16058637
2-[(2-Phenoxypyrimidin-4-yl)amino]benzoic acid
CID 23647245
Dclk1-IN-1
CID 134457640
2-((2-aminopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442395
2-((2-acetamidopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442396
Nicotinamide, N-benzyl-2-(p-methoxyanilino)-
CID 1440879
2-({2-[(3-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647251
2-({2-[(3-Hydroxy-2-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647259
2-({5-Fluoro-2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647270
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138023
2,4-Bisanilinopyrimidine, 41
CID 44224096

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 117075595) is 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VYFSLFFPGLDTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2.C2HF3O2/c1-26-20(30)15-8-12(22)6-7-17(15)29-18-10-19(27-11-16(18)21(23,24)25)28-13-4-3-5-14(9-13)31-2;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,26,30)(H2,27,28,29);(H,6,7).
What are the key properties of 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.42 g/mol, XLogP of 5.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).