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

C30H29F4N7O3 — CID 58876860

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide (PubChem CID 58876860) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide
• PubChem CID: 58876860
• Molecular Formula: C30H29F4N7O3
• Molecular Weight: 611.60 g/mol
• Exact Mass: 611.23
• IUPAC Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide
• SMILES: CC(C)c1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H29F4N7O3/c1-17(2)26-24(36-21-13-19(12-20(15-21)30(32,33)34)18-4-3-5-22(42)14-18)6-7-25(37-26)28(43)39-40-29-35-16-23(31)27(38-29)41-8-10-44-11-9-41/h3-7,12-17,36,42H,8-11H2,1-2H3,(H,39,43)(H,35,38,40)
• InChIKey: JFOAPJIYWNXWGB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 124.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	5.86
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 N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide?

The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide (CID 58876860) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide.

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

The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide is CC(C)c1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1.

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

The InChIKey is JFOAPJIYWNXWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-17(2)26-24(36-21-13-19(12-20(15-21)30(32,33)34)18-4-3-5-22(42)14-18)6-7-25(37-26)28(43)39-40-29-35-16-23(31)27(38-29)41-8-10-44-11-9-41/h3-7,12-17,36,42H,8-11H2,1-2H3,(H,39,43)(H,35,38,40).

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide has a molecular weight of 611.60 g/mol, XLogP of 5.86, 8 rotatable bonds, 4 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-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide is sourced from PubChem (CID 58876860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).