N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide

C29H24FN5O3 — CID 122310602

About N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide (PubChem CID 122310602) has the molecular formula C29H24FN5O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide
• PubChem CID: 122310602
• Molecular Formula: C29H24FN5O3
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide
• SMILES: Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4cccc(Oc5ccc(F)cc5)c4)cc3)nc(C)n2)n1
• InChI: InChI=1S/C29H24FN5O3/c1-18-15-19(2)35(34-18)27-17-28(32-20(3)31-27)38-25-13-9-23(10-14-25)33-29(36)21-5-4-6-26(16-21)37-24-11-7-22(30)8-12-24/h4-17H,1-3H3,(H,33,36)
• InChIKey: SSGKPDZJEMGEOM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide?

The IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide (CID 122310602) is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide.

What is the SMILES notation for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide?

The canonical SMILES for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide is Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4cccc(Oc5ccc(F)cc5)c4)cc3)nc(C)n2)n1.

What is the InChIKey of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide?

The InChIKey is SSGKPDZJEMGEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O3/c1-18-15-19(2)35(34-18)27-17-28(32-20(3)31-27)38-25-13-9-23(10-14-25)33-29(36)21-5-4-6-26(16-21)37-24-11-7-22(30)8-12-24/h4-17H,1-3H3,(H,33,36).

What are the key properties of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide?

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide has a molecular weight of 509.54 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide is sourced from PubChem (CID 122310602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).