N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

C27H24FN7O2 — CID 122313578

About N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 122313578) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
• PubChem CID: 122313578
• Molecular Formula: C27H24FN7O2
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.20
• IUPAC Name: N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
• SMILES: Cc1nc(Oc2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)cc2)cc(-n2cnc(C)c2C)n1
• InChI: InChI=1S/C27H24FN7O2/c1-16-17(2)35(15-29-16)25-14-26(31-18(3)30-25)37-22-11-9-21(10-12-22)32-27(36)24-13-23(33-34(24)4)19-5-7-20(28)8-6-19/h5-15H,1-4H3,(H,32,36)
• InChIKey: OXSGCBUQJSAEKH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?

The IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (CID 122313578) is N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?

The canonical SMILES for N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is Cc1nc(Oc2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)cc2)cc(-n2cnc(C)c2C)n1.

What is the InChIKey of N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?

The InChIKey is OXSGCBUQJSAEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-16-17(2)35(15-29-16)25-14-26(31-18(3)30-25)37-22-11-9-21(10-12-22)32-27(36)24-13-23(33-34(24)4)19-5-7-20(28)8-6-19/h5-15H,1-4H3,(H,32,36).

What are the key properties of N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?

N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122313578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).