2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid

C28H28FN5O4 — CID 126725514

About 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid

2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 126725514) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid
• PubChem CID: 126725514
• Molecular Formula: C28H28FN5O4
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid
• SMILES: CC1C(c2ncccn2)=NN(c2ccc(OC3CCN(c4cc(C=O)ccc4F)CC3)cc2)C1CC(=O)O
• InChI: InChI=1S/C28H28FN5O4/c1-18-24(16-26(36)37)34(32-27(18)28-30-11-2-12-31-28)20-4-6-21(7-5-20)38-22-9-13-33(14-10-22)25-15-19(17-35)3-8-23(25)29/h2-8,11-12,15,17-18,22,24H,9-10,13-14,16H2,1H3,(H,36,37)
• InChIKey: SDEARMXBJQUSHI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid?

The IUPAC name of 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid (CID 126725514) is 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid?

The canonical SMILES for 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid is CC1C(c2ncccn2)=NN(c2ccc(OC3CCN(c4cc(C=O)ccc4F)CC3)cc2)C1CC(=O)O.

What is the InChIKey of 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid?

The InChIKey is SDEARMXBJQUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-18-24(16-26(36)37)34(32-27(18)28-30-11-2-12-31-28)20-4-6-21(7-5-20)38-22-9-13-33(14-10-22)25-15-19(17-35)3-8-23(25)29/h2-8,11-12,15,17-18,22,24H,9-10,13-14,16H2,1H3,(H,36,37).

What are the key properties of 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid?

2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 517.56 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(2-fluoro-5-formylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 126725514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).