3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

C29H33F3N8O2 — CID 88536126

About 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 88536126) has the molecular formula C29H33F3N8O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 88536126
• Molecular Formula: C29H33F3N8O2
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.27
• IUPAC Name: 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(CN(O)C(C)(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C29H33F3N8O2/c1-17-7-8-22(13-23(17)37-26-9-18(2)38-40(26)25-14-24(33-6)34-16-35-25)36-27(41)20-10-19(15-39(42)28(3,4)5)11-21(12-20)29(30,31)32/h7-14,16,37,42H,15H2,1-6H3,(H,36,41)(H,33,34,35)
• InChIKey: UVQRDHWNKOWSHW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 120.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 88536126) is 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(CN(O)C(C)(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1.

What is the InChIKey of 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is UVQRDHWNKOWSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O2/c1-17-7-8-22(13-23(17)37-26-9-18(2)38-40(26)25-14-24(33-6)34-16-35-25)36-27(41)20-10-19(15-39(42)28(3,4)5)11-21(12-20)29(30,31)32/h7-14,16,37,42H,15H2,1-6H3,(H,36,41)(H,33,34,35).

What are the key properties of 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 582.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 88536126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).