N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

C31H36ClFN4O2Si — CID 140879261

About N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 140879261) has the molecular formula C31H36ClFN4O2Si and a molecular weight of 579.19 g/mol. Its IUPAC name is N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 140879261
• Molecular Formula: C31H36ClFN4O2Si
• Molecular Weight: 579.19 g/mol
• Exact Mass: 578.23
• IUPAC Name: N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)OCC[C@@H](Cc1ccccn1)NC(=O)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C31H36ClFN4O2Si/c1-31(2,3)40(4,5)39-18-16-24(19-23-9-6-7-17-34-23)35-30(38)25-10-8-11-26(32)29(25)28-20-27(36-37-28)21-12-14-22(33)15-13-21/h6-15,17,20,24H,16,18-19H2,1-5H3,(H,35,38)(H,36,37)/t24-/m0/s1
• InChIKey: FRMHUQBNWRJJRH-DEOSSOPVSA-N
• XLogP: 7.68
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.19
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The IUPAC name of N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 140879261) is N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

What is the SMILES notation for N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The canonical SMILES for N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is CC(C)(C)[Si](C)(C)OCC[C@@H](Cc1ccccn1)NC(=O)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1.

What is the InChIKey of N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The InChIKey is FRMHUQBNWRJJRH-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H36ClFN4O2Si/c1-31(2,3)40(4,5)39-18-16-24(19-23-9-6-7-17-34-23)35-30(38)25-10-8-11-26(32)29(25)28-20-27(36-37-28)21-12-14-22(33)15-13-21/h6-15,17,20,24H,16,18-19H2,1-5H3,(H,35,38)(H,36,37)/t24-/m0/s1.

What are the key properties of N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 579.19 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 140879261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).