1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid

C25H24F2N6O3 — CID 90446260

About 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid (PubChem CID 90446260) has the molecular formula C25H24F2N6O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid
• PubChem CID: 90446260
• Molecular Formula: C25H24F2N6O3
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.19
• IUPAC Name: 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid
• SMILES: CC1(C)CCC(C(=O)O)N(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1
• InChI: InChI=1S/C25H24F2N6O3/c1-25(2)9-7-20(24(34)35)32(14-25)23-17(27)12-28-22(29-23)19-11-21(18-8-10-36-31-18)33(30-19)13-15-5-3-4-6-16(15)26/h3-6,8,10-12,20H,7,9,13-14H2,1-2H3,(H,34,35)
• InChIKey: COLTUHJMDVXZKD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 110.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid?

The IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid (CID 90446260) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid.

What is the SMILES notation for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid?

The canonical SMILES for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid is CC1(C)CCC(C(=O)O)N(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1.

What is the InChIKey of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid?

The InChIKey is COLTUHJMDVXZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3/c1-25(2)9-7-20(24(34)35)32(14-25)23-17(27)12-28-22(29-23)19-11-21(18-8-10-36-31-18)33(30-19)13-15-5-3-4-6-16(15)26/h3-6,8,10-12,20H,7,9,13-14H2,1-2H3,(H,34,35).

What are the key properties of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid?

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid has a molecular weight of 494.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 90446260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).