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

C29H27F4N7O3 — CID 58877082

IUPAC6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H27F4N7O3/c1-2-23-24(35-20-13-18(12-19(15-20)29(31,32)33)17-4-3-5-21(41)14-17)6-7-25(36-23)27(42)38-39-28-34-16-22(30)26(37-28)40-8-10-43-11-9-40/h3-7,12-16,35,41H,2,8-11H2,1H3,(H,38,42)(H,34,37,39)
InChIKeyGXUFRQNYRIASTL-UHFFFAOYSA-N
MW597.57 g/mol
LogP5.30
Rot. Bonds8

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

6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58877082) has the molecular formula C29H27F4N7O3 and a molecular weight of 597.57 g/mol. Its IUPAC name is 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound Name6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID58877082
Molecular FormulaC29H27F4N7O3
Molecular Weight597.57 g/mol
Exact Mass597.21
IUPAC Name6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H27F4N7O3/c1-2-23-24(35-20-13-18(12-19(15-20)29(31,32)33)17-4-3-5-21(41)14-17)6-7-25(36-23)27(42)38-39-28-34-16-22(30)26(37-28)40-8-10-43-11-9-40/h3-7,12-16,35,41H,2,8-11H2,1H3,(H,38,42)(H,34,37,39)
InChIKeyGXUFRQNYRIASTL-UHFFFAOYSA-N
XLogP5.30
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58877082) is 6-ethyl-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 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is CCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is GXUFRQNYRIASTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O3/c1-2-23-24(35-20-13-18(12-19(15-20)29(31,32)33)17-4-3-5-21(41)14-17)6-7-25(36-23)27(42)38-39-28-34-16-22(30)26(37-28)40-8-10-43-11-9-40/h3-7,12-16,35,41H,2,8-11H2,1H3,(H,38,42)(H,34,37,39).
What are the key properties of 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 597.57 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58877082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).