N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C54H49F5N14O6 — CID 162071400

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cccc(O)c2)c1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H23F4N7O3.C27H26FN7O3/c28-22-15-33-26(35-24(22)38-6-8-41-9-7-38)37-36-25(40)23-5-4-19(14-32-23)34-20-11-17(10-18(13-20)27(29,30)31)16-2-1-3-21(39)12-16;1-17-11-19(18-3-2-4-22(36)14-18)13-21(12-17)31-20-5-6-24(29-15-20)26(37)33-34-27-30-16-23(28)25(32-27)35-7-9-38-10-8-35/h1-5,10-15,34,39H,6-9H2,(H,36,40)(H,33,35,37);2-6,11-16,31,36H,7-10H2,1H3,(H,33,37)(H,30,32,34)
InChIKeyZBDBTKMNEILXCU-UHFFFAOYSA-N
MW1085.07 g/mol
LogP8.77
Rot. Bonds14

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 162071400) has the molecular formula C54H49F5N14O6 and a molecular weight of 1085.07 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID162071400
Molecular FormulaC54H49F5N14O6
Molecular Weight1085.07 g/mol
Exact Mass1084.39
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cccc(O)c2)c1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H23F4N7O3.C27H26FN7O3/c28-22-15-33-26(35-24(22)38-6-8-41-9-7-38)37-36-25(40)23-5-4-19(14-32-23)34-20-11-17(10-18(13-20)27(29,30)31)16-2-1-3-21(39)12-16;1-17-11-19(18-3-2-4-22(36)14-18)13-21(12-17)31-20-5-6-24(29-15-20)26(37)33-34-27-30-16-23(28)25(32-27)35-7-9-38-10-8-35/h1-5,10-15,34,39H,6-9H2,(H,36,40)(H,33,35,37);2-6,11-16,31,36H,7-10H2,1H3,(H,33,37)(H,30,32,34)
InChIKeyZBDBTKMNEILXCU-UHFFFAOYSA-N
XLogP8.77
TPSA249.06 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001085.07
LogP ≤ 58.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 162071400) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cccc(O)c2)c1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is ZBDBTKMNEILXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N7O3.C27H26FN7O3/c28-22-15-33-26(35-24(22)38-6-8-41-9-7-38)37-36-25(40)23-5-4-19(14-32-23)34-20-11-17(10-18(13-20)27(29,30)31)16-2-1-3-21(39)12-16;1-17-11-19(18-3-2-4-22(36)14-18)13-21(12-17)31-20-5-6-24(29-15-20)26(37)33-34-27-30-16-23(28)25(32-27)35-7-9-38-10-8-35/h1-5,10-15,34,39H,6-9H2,(H,36,40)(H,33,35,37);2-6,11-16,31,36H,7-10H2,1H3,(H,33,37)(H,30,32,34).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 1085.07 g/mol, XLogP of 8.77, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 162071400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).