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

C25H26F4N8O2 — CID 58877105

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58877105) has the molecular formula C25H26F4N8O2 and a molecular weight of 546.53 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• PubChem CID: 58877105
• Molecular Formula: C25H26F4N8O2
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.21
• IUPAC Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• SMILES: O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C25H26F4N8O2/c26-20-15-31-24(33-22(20)37-7-9-39-10-8-37)35-34-23(38)21-4-3-17(14-30-21)32-18-11-16(25(27,28)29)12-19(13-18)36-5-1-2-6-36/h3-4,11-15,32H,1-2,5-10H2,(H,34,38)(H,31,33,35)
• InChIKey: MDRQZJYLCQEYME-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	3.97
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)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58877105) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-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-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is MDRQZJYLCQEYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N8O2/c26-20-15-31-24(33-22(20)37-7-9-39-10-8-37)35-34-23(38)21-4-3-17(14-30-21)32-18-11-16(25(27,28)29)12-19(13-18)36-5-1-2-6-36/h3-4,11-15,32H,1-2,5-10H2,(H,34,38)(H,31,33,35).

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 546.53 g/mol, XLogP of 3.97, 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)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58877105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).