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

C22H21F4N7O3 — CID 58877338

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58877338) has the molecular formula C22H21F4N7O3 and a molecular weight of 507.45 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• PubChem CID: 58877338
• Molecular Formula: C22H21F4N7O3
• Molecular Weight: 507.45 g/mol
• Exact Mass: 507.16
• IUPAC Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• SMILES: COc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F4N7O3/c1-35-20-17(28-14-4-2-3-13(11-14)22(24,25)26)6-5-16(29-20)19(34)31-32-21-27-12-15(23)18(30-21)33-7-9-36-10-8-33/h2-6,11-12,28H,7-10H2,1H3,(H,31,34)(H,27,30,32)
• InChIKey: IJXUXJPXAJLFGS-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
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 N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58877338) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is COc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The InChIKey is IJXUXJPXAJLFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7O3/c1-35-20-17(28-14-4-2-3-13(11-14)22(24,25)26)6-5-16(29-20)19(34)31-32-21-27-12-15(23)18(30-21)33-7-9-36-10-8-33/h2-6,11-12,28H,7-10H2,1H3,(H,31,34)(H,27,30,32).

What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 507.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58877338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).