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

C29H27F4N7O3 — CID 58877082

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 Name: 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• PubChem CID: 58877082
• Molecular Formula: C29H27F4N7O3
• Molecular Weight: 597.57 g/mol
• Exact Mass: 597.21
• IUPAC Name: 6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• SMILES: CCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
• InChI: 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)
• InChIKey: GXUFRQNYRIASTL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 124.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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).