2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C32H39F3N4O3SSi — CID 158854083

About 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 158854083) has the molecular formula C32H39F3N4O3SSi and a molecular weight of 644.84 g/mol. Its IUPAC name is 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 158854083
• Molecular Formula: C32H39F3N4O3SSi
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.25
• IUPAC Name: 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: [H]N=S(=C)(C)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CC)C5(F)F)n(COCC[Si](C)(C)C)c4cc3F)cc2)cc1
• InChI: InChI=1S/C32H39F3N4O3SSi/c1-7-27-32(34,35)28(19-41-27)42-31-38-30-26(39(31)20-40-16-17-44(4,5)6)18-25(33)29(37-30)23-10-8-21(9-11-23)22-12-14-24(15-13-22)43(2,3)36/h8-15,18,27-28,36H,2,7,16-17,19-20H2,1,3-6H3/t27-,28-,43?/m1/s1
• InChIKey: TWAGONKGRHHACK-BSSIIQIVSA-N
• XLogP: 7.75
• TPSA: 82.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 158854083) is 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is [H]N=S(=C)(C)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CC)C5(F)F)n(COCC[Si](C)(C)C)c4cc3F)cc2)cc1.

What is the InChIKey of 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is TWAGONKGRHHACK-BSSIIQIVSA-N. The full InChI is InChI=1S/C32H39F3N4O3SSi/c1-7-27-32(34,35)28(19-41-27)42-31-38-30-26(39(31)20-40-16-17-44(4,5)6)18-25(33)29(37-30)23-10-8-21(9-11-23)22-12-14-24(15-13-22)43(2,3)36/h8-15,18,27-28,36H,2,7,16-17,19-20H2,1,3-6H3/t27-,28-,43?/m1/s1.

What are the key properties of 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 644.84 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 158854083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).