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

C37H44F4N4O4SSi — CID 175949567

About 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-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-methyl-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 175949567) has the molecular formula C37H44F4N4O4SSi and a molecular weight of 744.93 g/mol. Its IUPAC name is 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-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-methyl-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 175949567
• Molecular Formula: C37H44F4N4O4SSi
• Molecular Weight: 744.93 g/mol
• Exact Mass: 744.28
• IUPAC Name: 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: COCOc1cc(-c2nc(C)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/C37H44F4N4O4SSi/c1-21(2)51(22(3)4,23(5)6)16-13-27-29(38)12-11-25-17-26(49-20-48-8)18-28(31(25)27)33-32(39)34-30(24(7)42-33)35(44-36(43-34)50(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: UOBKBFMGLNQMDI-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 94.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.93
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methyl-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-methyl-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 175949567) is 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-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-methyl-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-methyl-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is COCOc1cc(-c2nc(C)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-methyl-2-methylsulfonylpyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is UOBKBFMGLNQMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F4N4O4SSi/c1-21(2)51(22(3)4,23(5)6)16-13-27-29(38)12-11-25-17-26(49-20-48-8)18-28(31(25)27)33-32(39)34-30(24(7)42-33)35(44-36(43-34)50(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-methyl-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-methyl-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 744.93 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-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 175949567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).