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

C28H37F2N5O2Si — CID 86704070

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

N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 86704070) has the molecular formula C28H37F2N5O2Si and a molecular weight of 541.72 g/mol. Its IUPAC name is N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
• PubChem CID: 86704070
• Molecular Formula: C28H37F2N5O2Si
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
• SMILES: CC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)[nH]n1
• InChI: InChI=1S/C28H37F2N5O2Si/c1-18(2)16-31-27(33-26(36)21-12-13-22(29)23(30)14-21)32-25-15-24(34-35-25)20-10-8-19(9-11-20)17-37-38(6,7)28(3,4)5/h8-15,18H,16-17H2,1-7H3,(H3,31,32,33,34,35,36)
• InChIKey: YHEDNFJJINYRLR-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 91.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (CID 86704070) is N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.

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

The canonical SMILES for N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is CC(C)C/N=C(\NC(=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-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?

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

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

N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 541.72 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 86704070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).