1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde

C40H46F4N4O4Si — CID 171485279

About 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde

1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde (PubChem CID 171485279) has the molecular formula C40H46F4N4O4Si and a molecular weight of 750.91 g/mol. Its IUPAC name is 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde
• PubChem CID: 171485279
• Molecular Formula: C40H46F4N4O4Si
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.32
• IUPAC Name: 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde
• SMILES: COCOc1cc(-c2ncc3c(N4CCCC(F)(F)C4)nc(OCC4(C=O)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C40H46F4N4O4Si/c1-24(2)53(25(3)4,26(5)6)16-11-29-32(41)10-9-27-17-28(52-23-50-7)18-30(33(27)29)35-34(42)36-31(19-45-35)37(48-15-8-12-40(43,44)20-48)47-38(46-36)51-22-39(21-49)13-14-39/h9-10,17-19,21,24-26H,8,12-15,20,22-23H2,1-7H3
• InChIKey: LVPYWHDWWNVMQU-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The IUPAC name of 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde (CID 171485279) is 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde.

What is the SMILES notation for 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The canonical SMILES for 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde is COCOc1cc(-c2ncc3c(N4CCCC(F)(F)C4)nc(OCC4(C=O)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The InChIKey is LVPYWHDWWNVMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F4N4O4Si/c1-24(2)53(25(3)4,26(5)6)16-11-29-32(41)10-9-27-17-28(52-23-50-7)18-30(33(27)29)35-34(42)36-31(19-45-35)37(48-15-8-12-40(43,44)20-48)47-38(46-36)51-22-39(21-49)13-14-39/h9-10,17-19,21,24-26H,8,12-15,20,22-23H2,1-7H3.

What are the key properties of 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde has a molecular weight of 750.91 g/mol, XLogP of 9.27, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 171485279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).