N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C27H21F4N9O — CID 58876990

About N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876990) has the molecular formula C27H21F4N9O and a molecular weight of 563.52 g/mol. Its IUPAC name is N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• PubChem CID: 58876990
• Molecular Formula: C27H21F4N9O
• Molecular Weight: 563.52 g/mol
• Exact Mass: 563.18
• IUPAC Name: N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• SMILES: Cc1cncc(-c2nc(NNC(=O)c3ccc(Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cn3)ncc2F)c1
• InChI: InChI=1S/C27H21F4N9O/c1-15-5-17(10-32-9-15)24-22(28)12-34-26(37-24)39-38-25(41)23-4-3-19(11-33-23)36-20-6-18(27(29,30)31)7-21(8-20)40-13-16(2)35-14-40/h3-14,36H,1-2H3,(H,38,41)(H,34,37,39)
• InChIKey: UPBUEVGODIZGLT-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.52
LogP ≤ 5	5.39
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-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58876990) is N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is Cc1cncc(-c2nc(NNC(=O)c3ccc(Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cn3)ncc2F)c1.

What is the InChIKey of N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The InChIKey is UPBUEVGODIZGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N9O/c1-15-5-17(10-32-9-15)24-22(28)12-34-26(37-24)39-38-25(41)23-4-3-19(11-33-23)36-20-6-18(27(29,30)31)7-21(8-20)40-13-16(2)35-14-40/h3-14,36H,1-2H3,(H,38,41)(H,34,37,39).

What are the key properties of N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

N'-[5-fluoro-4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 563.52 g/mol, XLogP of 5.39, 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-(5-methyl-3-pyridinyl)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).