2-[8-[4-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C44H55F3N4O3Si — CID 174059264

About 2-[8-[4-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[8-[4-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 174059264) has the molecular formula C44H55F3N4O3Si and a molecular weight of 773.03 g/mol. Its IUPAC name is 2-[8-[4-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[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-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 174059264
• Molecular Formula: C44H55F3N4O3Si
• Molecular Weight: 773.03 g/mol
• Exact Mass: 772.40
• IUPAC Name: 2-[8-[4-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: COCOc1cc(-c2ncc3c(C4CCCCC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C44H55F3N4O3Si/c1-27(2)55(28(3)4,29(5)6)19-16-34-37(46)15-14-31-20-33(54-26-52-7)21-35(38(31)34)41-39(47)42-36(23-48-41)40(30-12-9-8-10-13-30)49-43(50-42)53-25-44-17-11-18-51(44)24-32(45)22-44/h14-15,20-21,23,27-30,32H,8-13,17-18,22,24-26H2,1-7H3/t32-,44+/m1/s1
• InChIKey: GGKQOLXZQGUYHV-VNIMEATCSA-N
• XLogP: 10.68
• TPSA: 69.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.03
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[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-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 174059264) is 2-[8-[4-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[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-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[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-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is COCOc1cc(-c2ncc3c(C4CCCCC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)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-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is GGKQOLXZQGUYHV-VNIMEATCSA-N. The full InChI is InChI=1S/C44H55F3N4O3Si/c1-27(2)55(28(3)4,29(5)6)19-16-34-37(46)15-14-31-20-33(54-26-52-7)21-35(38(31)34)41-39(47)42-36(23-48-41)40(30-12-9-8-10-13-30)49-43(50-42)53-25-44-17-11-18-51(44)24-32(45)22-44/h14-15,20-21,23,27-30,32H,8-13,17-18,22,24-26H2,1-7H3/t32-,44+/m1/s1.

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

2-[8-[4-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 773.03 g/mol, XLogP of 10.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-cyclohexyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 174059264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).