ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate

C41H43ClFN3O4Si — CID 140682160

About ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate

ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate (PubChem CID 140682160) has the molecular formula C41H43ClFN3O4Si and a molecular weight of 724.35 g/mol. Its IUPAC name is ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate
• PubChem CID: 140682160
• Molecular Formula: C41H43ClFN3O4Si
• Molecular Weight: 724.35 g/mol
• Exact Mass: 723.27
• IUPAC Name: ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C41H43ClFN3O4Si/c1-5-49-40(48)31-24-25-45(26-35(31)50-51(41(2,3)4,28-14-8-6-9-15-28)29-16-10-7-11-17-29)38-37-33(43)20-13-21-34(37)46(44-38)39(47)36-30(27-22-23-27)18-12-19-32(36)42/h6-21,27,31,35H,5,22-26H2,1-4H3/t31-,35-/m1/s1
• InChIKey: SGEHHLNUQJNCAE-CYEXUTLASA-N
• XLogP: 7.73
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.35
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate (CID 140682160) is ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate is CCOC(=O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate?

The InChIKey is SGEHHLNUQJNCAE-CYEXUTLASA-N. The full InChI is InChI=1S/C41H43ClFN3O4Si/c1-5-49-40(48)31-24-25-45(26-35(31)50-51(41(2,3)4,28-14-8-6-9-15-28)29-16-10-7-11-17-29)38-37-33(43)20-13-21-34(37)46(44-38)39(47)36-30(27-22-23-27)18-12-19-32(36)42/h6-21,27,31,35H,5,22-26H2,1-4H3/t31-,35-/m1/s1.

What are the key properties of ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate?

ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate has a molecular weight of 724.35 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 140682160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).