1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid

C24H26F4N6O3S — CID 177052197

About 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid

1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid (PubChem CID 177052197) has the molecular formula C24H26F4N6O3S and a molecular weight of 554.57 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid
• PubChem CID: 177052197
• Molecular Formula: C24H26F4N6O3S
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.17
• IUPAC Name: 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid
• SMILES: CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SN4CCC(C(=O)O)CC4)cc3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C24H26F4N6O3S/c1-23(2,37)13-33-12-15(10-30-33)20-17(24(26,27)28)11-29-22(32-20)31-19-4-3-16(9-18(19)25)38-34-7-5-14(6-8-34)21(35)36/h3-4,9-12,14,37H,5-8,13H2,1-2H3,(H,35,36)(H,29,31,32)
• InChIKey: HJSPYSVTKGHRQR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 116.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid (CID 177052197) is 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SN4CCC(C(=O)O)CC4)cc3F)ncc2C(F)(F)F)cn1.

What is the InChIKey of 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid?

The InChIKey is HJSPYSVTKGHRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N6O3S/c1-23(2,37)13-33-12-15(10-30-33)20-17(24(26,27)28)11-29-22(32-20)31-19-4-3-16(9-18(19)25)38-34-7-5-14(6-8-34)21(35)36/h3-4,9-12,14,37H,5-8,13H2,1-2H3,(H,35,36)(H,29,31,32).

What are the key properties of 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid?

1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid has a molecular weight of 554.57 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid is sourced from PubChem (CID 177052197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).