N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide

C28H37F2N5O2Si — CID 67960357

About N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide

N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide (PubChem CID 67960357) has the molecular formula C28H37F2N5O2Si and a molecular weight of 541.72 g/mol. Its IUPAC name is N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide
• PubChem CID: 67960357
• Molecular Formula: C28H37F2N5O2Si
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide
• SMILES: CC(C)CN(/C=N/C(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)[nH]n1
• InChI: InChI=1S/C28H37F2N5O2Si/c1-19(2)16-35(18-31-27(36)22-12-13-23(29)24(30)14-22)34-26-15-25(32-33-26)21-10-8-20(9-11-21)17-37-38(6,7)28(3,4)5/h8-15,18-19H,16-17H2,1-7H3,(H2,32,33,34)/b31-18+
• InChIKey: HPUNUTOOLAYLMS-FDAWAROLSA-N
• XLogP: 7.03
• TPSA: 82.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide?

The IUPAC name of N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide (CID 67960357) is N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide.

What is the SMILES notation for N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide?

The canonical SMILES for N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide is CC(C)CN(/C=N/C(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)[nH]n1.

What is the InChIKey of N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide?

The InChIKey is HPUNUTOOLAYLMS-FDAWAROLSA-N. The full InChI is InChI=1S/C28H37F2N5O2Si/c1-19(2)16-35(18-31-27(36)22-12-13-23(29)24(30)14-22)34-26-15-25(32-33-26)21-10-8-20(9-11-21)17-37-38(6,7)28(3,4)5/h8-15,18-19H,16-17H2,1-7H3,(H2,32,33,34)/b31-18+.

What are the key properties of N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide?

N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide has a molecular weight of 541.72 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]-(2-methylpropyl)amino]methylidene]-3,4-difluorobenzamide is sourced from PubChem (CID 67960357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).