2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

C29H31FN6O2 — CID 123168568

About 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 123168568) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
• PubChem CID: 123168568
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(C4=CC=C(F)C(C)=CCC4)cc3-c3ccccc3)CC2)ncn1
• InChI: InChI=1S/C29H31FN6O2/c1-21-7-6-10-22(11-12-24(21)30)25-17-26(23-8-4-3-5-9-23)36(33-25)19-29(37)35-15-13-34(14-16-35)27-18-28(38-2)32-20-31-27/h3-5,7-9,11-12,17-18,20H,6,10,13-16,19H2,1-2H3
• InChIKey: QDAZNXKBPWLYAR-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (CID 123168568) is 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C4=CC=C(F)C(C)=CCC4)cc3-c3ccccc3)CC2)ncn1.

What is the InChIKey of 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?

The InChIKey is QDAZNXKBPWLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-21-7-6-10-22(11-12-24(21)30)25-17-26(23-8-4-3-5-9-23)36(33-25)19-29(37)35-15-13-34(14-16-35)27-18-28(38-2)32-20-31-27/h3-5,7-9,11-12,17-18,20H,6,10,13-16,19H2,1-2H3.

What are the key properties of 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?

2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 514.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123168568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).