5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

C57H51ClF5N13O6 — CID 170125637

IUPAC5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(OC3CN(c4nc(NNC(=O)c5ccc(Nc6cc(-c7ccccc7O)cc(C(F)(F)F)c6)cc5C)ncc4F)CCO3)c2)c1
InChIInChI=1S/C57H51ClF5N13O6/c1-3-46-47(13-14-48(68-46)54(79)72-74-55-64-29-44(59)51(69-55)75-15-18-80-19-16-75)67-40-24-34(23-37(58)28-40)33-7-6-8-41(26-33)82-50-31-76(17-20-81-50)52-45(60)30-65-56(70-52)73-71-53(78)42-12-11-38(21-32(42)2)66-39-25-35(22-36(27-39)57(61,62)63)43-9-4-5-10-49(43)77/h4-14,21-30,50,66-67,77H,3,15-20,31H2,1-2H3,(H,71,78)(H,72,79)(H,64,69,74)(H,65,70,73)
InChIKeyOVFZLMDYSMLUCQ-UHFFFAOYSA-N
MW1144.56 g/mol
LogP10.60
Rot. Bonds17

About 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 170125637) has the molecular formula C57H51ClF5N13O6 and a molecular weight of 1144.56 g/mol. Its IUPAC name is 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID170125637
Molecular FormulaC57H51ClF5N13O6
Molecular Weight1144.56 g/mol
Exact Mass1143.37
IUPAC Name5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(OC3CN(c4nc(NNC(=O)c5ccc(Nc6cc(-c7ccccc7O)cc(C(F)(F)F)c6)cc5C)ncc4F)CCO3)c2)c1
InChIInChI=1S/C57H51ClF5N13O6/c1-3-46-47(13-14-48(68-46)54(79)72-74-55-64-29-44(59)51(69-55)75-15-18-80-19-16-75)67-40-24-34(23-37(58)28-40)33-7-6-8-41(26-33)82-50-31-76(17-20-81-50)52-45(60)30-65-56(70-52)73-71-53(78)42-12-11-38(21-32(42)2)66-39-25-35(22-36(27-39)57(61,62)63)43-9-4-5-10-49(43)77/h4-14,21-30,50,66-67,77H,3,15-20,31H2,1-2H3,(H,71,78)(H,72,79)(H,64,69,74)(H,65,70,73)
InChIKeyOVFZLMDYSMLUCQ-UHFFFAOYSA-N
XLogP10.60
TPSA225.17 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001144.56
LogP ≤ 510.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 170125637) is 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is CCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(OC3CN(c4nc(NNC(=O)c5ccc(Nc6cc(-c7ccccc7O)cc(C(F)(F)F)c6)cc5C)ncc4F)CCO3)c2)c1.
What is the InChIKey of 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is OVFZLMDYSMLUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51ClF5N13O6/c1-3-46-47(13-14-48(68-46)54(79)72-74-55-64-29-44(59)51(69-55)75-15-18-80-19-16-75)67-40-24-34(23-37(58)28-40)33-7-6-8-41(26-33)82-50-31-76(17-20-81-50)52-45(60)30-65-56(70-52)73-71-53(78)42-12-11-38(21-32(42)2)66-39-25-35(22-36(27-39)57(61,62)63)43-9-4-5-10-49(43)77/h4-14,21-30,50,66-67,77H,3,15-20,31H2,1-2H3,(H,71,78)(H,72,79)(H,64,69,74)(H,65,70,73).
What are the key properties of 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 1144.56 g/mol, XLogP of 10.60, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-[3-[4-[5-fluoro-2-[2-[4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzoyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]oxyphenyl]anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 170125637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).