N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C25H27F4N9O2 — CID 58877136

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58877136) has the molecular formula C25H27F4N9O2 and a molecular weight of 561.54 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• PubChem CID: 58877136
• Molecular Formula: C25H27F4N9O2
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.22
• IUPAC Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• SMILES: CC1CCN(c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)N1
• InChI: InChI=1S/C25H27F4N9O2/c1-15-4-5-38(36-15)19-11-16(25(27,28)29)10-18(12-19)32-17-2-3-21(30-13-17)23(39)34-35-24-31-14-20(26)22(33-24)37-6-8-40-9-7-37/h2-3,10-15,32,36H,4-9H2,1H3,(H,34,39)(H,31,33,35)
• InChIKey: KVIRHMNVXCWHJJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 119.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58877136) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is CC1CCN(c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)N1.

What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The InChIKey is KVIRHMNVXCWHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N9O2/c1-15-4-5-38(36-15)19-11-16(25(27,28)29)10-18(12-19)32-17-2-3-21(30-13-17)23(39)34-35-24-31-14-20(26)22(33-24)37-6-8-40-9-7-37/h2-3,10-15,32,36H,4-9H2,1H3,(H,34,39)(H,31,33,35).

What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 561.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58877136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).