5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione

C31H27F2N5O5 — CID 167554094

About 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione

5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione (PubChem CID 167554094) has the molecular formula C31H27F2N5O5 and a molecular weight of 587.58 g/mol. Its IUPAC name is 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione
• PubChem CID: 167554094
• Molecular Formula: C31H27F2N5O5
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.20
• IUPAC Name: 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione
• SMILES: COCCCn1cc(C(=O)Cc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C31H27F2N5O5/c1-36-18-21(17-35-36)27-16-24(10-11-34-27)43-29-9-4-20(14-26(29)33)15-28(39)25-19-37(12-3-13-42-2)31(41)38(30(25)40)23-7-5-22(32)6-8-23/h4-11,14,16-19H,3,12-13,15H2,1-2H3
• InChIKey: CUAJRVOBLJLLIT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 110.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione?

The IUPAC name of 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione (CID 167554094) is 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione is COCCCn1cc(C(=O)Cc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione?

The InChIKey is CUAJRVOBLJLLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O5/c1-36-18-21(17-35-36)27-16-24(10-11-34-27)43-29-9-4-20(14-26(29)33)15-28(39)25-19-37(12-3-13-42-2)31(41)38(30(25)40)23-7-5-22(32)6-8-23/h4-11,14,16-19H,3,12-13,15H2,1-2H3.

What are the key properties of 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione?

5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione has a molecular weight of 587.58 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 167554094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).