[4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone

C29H37F5N4O2SSi — CID 176889379

About [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone

[4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone (PubChem CID 176889379) has the molecular formula C29H37F5N4O2SSi and a molecular weight of 628.78 g/mol. Its IUPAC name is [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
• PubChem CID: 176889379
• Molecular Formula: C29H37F5N4O2SSi
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.23
• IUPAC Name: [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
• SMILES: CC(C)(C)[Si](C)(C)OC12CC(c3nc4nccc(C5CCN(C(=O)c6ccc(S(F)(F)(F)(F)F)cc6)CC5)c4[nH]3)(C1)C2
• InChI: InChI=1S/C29H37F5N4O2SSi/c1-27(2,3)42(4,5)40-29-16-28(17-29,18-29)26-36-23-22(10-13-35-24(23)37-26)19-11-14-38(15-12-19)25(39)20-6-8-21(9-7-20)41(30,31,32,33)34/h6-10,13,19H,11-12,14-18H2,1-5H3,(H,35,36,37)
• InChIKey: UZYCLROHOWCXBR-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
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 [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

The IUPAC name of [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone (CID 176889379) is [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone.

What is the SMILES notation for [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

The canonical SMILES for [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone is CC(C)(C)[Si](C)(C)OC12CC(c3nc4nccc(C5CCN(C(=O)c6ccc(S(F)(F)(F)(F)F)cc6)CC5)c4[nH]3)(C1)C2.

What is the InChIKey of [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

The InChIKey is UZYCLROHOWCXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F5N4O2SSi/c1-27(2,3)42(4,5)40-29-16-28(17-29,18-29)26-36-23-22(10-13-35-24(23)37-26)19-11-14-38(15-12-19)25(39)20-6-8-21(9-7-20)41(30,31,32,33)34/h6-10,13,19H,11-12,14-18H2,1-5H3,(H,35,36,37).

What are the key properties of [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

[4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone has a molecular weight of 628.78 g/mol, XLogP of 8.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone is sourced from PubChem (CID 176889379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).