2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C25H32F2IN3O5Si — CID 140680084

About 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140680084) has the molecular formula C25H32F2IN3O5Si and a molecular weight of 647.53 g/mol. Its IUPAC name is 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 140680084
• Molecular Formula: C25H32F2IN3O5Si
• Molecular Weight: 647.53 g/mol
• Exact Mass: 647.11
• IUPAC Name: 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: C[Si](C)(C)CCOCN1C2=CC(F)=C(I)N(F)C2=NC1O[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@H]2C1
• InChI: InChI=1S/C25H32F2IN3O5Si/c1-37(2,3)10-9-32-15-30-19-12-18(26)22(28)31(27)23(19)29-25(30)35-17-11-20-21(33-13-17)14-34-24(36-20)16-7-5-4-6-8-16/h4-8,12,17,20-21,24-25H,9-11,13-15H2,1-3H3/t17-,20+,21-,24?,25?/m1/s1
• InChIKey: UBPBWOLTWAFPCN-GEEJBJSXSA-N
• XLogP: 5.24
• TPSA: 64.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.53
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 140680084) is 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCN1C2=CC(F)=C(I)N(F)C2=NC1O[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@H]2C1.

What is the InChIKey of 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is UBPBWOLTWAFPCN-GEEJBJSXSA-N. The full InChI is InChI=1S/C25H32F2IN3O5Si/c1-37(2,3)10-9-32-15-30-19-12-18(26)22(28)31(27)23(19)29-25(30)35-17-11-20-21(33-13-17)14-34-24(36-20)16-7-5-4-6-8-16/h4-8,12,17,20-21,24-25H,9-11,13-15H2,1-3H3/t17-,20+,21-,24?,25?/m1/s1.

What are the key properties of 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 647.53 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,6-difluoro-5-iodo-2H-imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140680084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).