5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde

C21H21F5N8O — CID 130298666

About 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde

5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde (PubChem CID 130298666) has the molecular formula C21H21F5N8O and a molecular weight of 496.44 g/mol. Its IUPAC name is 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde
• PubChem CID: 130298666
• Molecular Formula: C21H21F5N8O
• Molecular Weight: 496.44 g/mol
• Exact Mass: 496.18
• IUPAC Name: 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde
• SMILES: CC1CC(F)(F)CN(c2c(-c3ccncn3)c(C=O)nn2C)C1CNc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H21F5N8O/c1-12-5-20(22,23)10-34(16(12)8-30-19-28-6-13(7-29-19)21(24,25)26)18-17(14-3-4-27-11-31-14)15(9-35)32-33(18)2/h3-4,6-7,9,11-12,16H,5,8,10H2,1-2H3,(H,28,29,30)
• InChIKey: AFMBKTQZAWZNPS-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde?

The IUPAC name of 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde (CID 130298666) is 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde.

What is the SMILES notation for 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde?

The canonical SMILES for 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde is CC1CC(F)(F)CN(c2c(-c3ccncn3)c(C=O)nn2C)C1CNc1ncc(C(F)(F)F)cn1.

What is the InChIKey of 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde?

The InChIKey is AFMBKTQZAWZNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N8O/c1-12-5-20(22,23)10-34(16(12)8-30-19-28-6-13(7-29-19)21(24,25)26)18-17(14-3-4-27-11-31-14)15(9-35)32-33(18)2/h3-4,6-7,9,11-12,16H,5,8,10H2,1-2H3,(H,28,29,30).

What are the key properties of 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde?

5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde has a molecular weight of 496.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde is sourced from PubChem (CID 130298666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).