N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide

C28H32ClN5O3Si — CID 59140533

About N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide

N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide (PubChem CID 59140533) has the molecular formula C28H32ClN5O3Si and a molecular weight of 550.14 g/mol. Its IUPAC name is N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide
• PubChem CID: 59140533
• Molecular Formula: C28H32ClN5O3Si
• Molecular Weight: 550.14 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide
• SMILES: [C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2ccncc2NC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H32ClN5O3Si/c1-28(2,3)38(5,6)37-18-17-34(30-4)23-13-11-22(12-14-23)32-27(36)24-15-16-31-19-25(24)33-26(35)20-7-9-21(29)10-8-20/h7-16,19H,17-18H2,1-3,5-6H3,(H,32,36)(H,33,35)
• InChIKey: LVQADJSZXCJDJN-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 87.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.14
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide?

The IUPAC name of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide (CID 59140533) is N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide?

The canonical SMILES for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide is [C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2ccncc2NC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide?

The InChIKey is LVQADJSZXCJDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3Si/c1-28(2,3)38(5,6)37-18-17-34(30-4)23-13-11-22(12-14-23)32-27(36)24-15-16-31-19-25(24)33-26(35)20-7-9-21(29)10-8-20/h7-16,19H,17-18H2,1-3,5-6H3,(H,32,36)(H,33,35).

What are the key properties of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide?

N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide has a molecular weight of 550.14 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 59140533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).