2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C37H44F4N4O5SSi — CID 175949577

About 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 175949577) has the molecular formula C37H44F4N4O5SSi and a molecular weight of 760.93 g/mol. Its IUPAC name is 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 175949577
• Molecular Formula: C37H44F4N4O5SSi
• Molecular Weight: 760.93 g/mol
• Exact Mass: 760.27
• IUPAC Name: 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: COCOc1cc(-c2nc(OC)c3c(N4CCCC(F)(F)C4)nc(S(C)(=O)=O)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C37H44F4N4O5SSi/c1-21(2)52(22(3)4,23(5)6)16-13-26-28(38)12-11-24-17-25(50-20-48-7)18-27(29(24)26)32-31(39)33-30(35(42-32)49-8)34(44-36(43-33)51(9,46)47)45-15-10-14-37(40,41)19-45/h11-12,17-18,21-23H,10,14-15,19-20H2,1-9H3
• InChIKey: JKWMZVCXBUPYGD-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 103.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.93
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 175949577) is 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is COCOc1cc(-c2nc(OC)c3c(N4CCCC(F)(F)C4)nc(S(C)(=O)=O)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is JKWMZVCXBUPYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F4N4O5SSi/c1-21(2)52(22(3)4,23(5)6)16-13-26-28(38)12-11-24-17-25(50-20-48-7)18-27(29(24)26)32-31(39)33-30(35(42-32)49-8)34(44-36(43-33)51(9,46)47)45-15-10-14-37(40,41)19-45/h11-12,17-18,21-23H,10,14-15,19-20H2,1-9H3.

What are the key properties of 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 760.93 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methoxy-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 175949577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).