[4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate

C47H57F3N6O4Si — CID 174058514

About [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate

[4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate (PubChem CID 174058514) has the molecular formula C47H57F3N6O4Si and a molecular weight of 855.09 g/mol. Its IUPAC name is [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate.

Molecular Properties

• Compound Name: [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate
• PubChem CID: 174058514
• Molecular Formula: C47H57F3N6O4Si
• Molecular Weight: 855.09 g/mol
• Exact Mass: 854.42
• IUPAC Name: [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(-c2ncc3c(N4CCCC5CN(C(C)=O)CC54)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/C47H57F3N6O4Si/c1-27(2)61(28(3)4,29(5)6)18-14-36-39(49)13-12-32-19-35(60-31(8)58)20-37(41(32)36)43-42(50)44-38(22-51-43)45(56-17-9-11-33-23-54(30(7)57)25-40(33)56)53-46(52-44)59-26-47-15-10-16-55(47)24-34(48)21-47/h12-13,19-20,22,27-29,33-34,40H,9-11,15-17,21,23-26H2,1-8H3/t33?,34-,40?,47+/m1/s1
• InChIKey: HFAXMCGDIUWNOI-KCGKLOOKSA-N
• XLogP: 9.02
• TPSA: 100.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.09
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate?

The IUPAC name of [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate (CID 174058514) is [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate.

What is the SMILES notation for [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate?

The canonical SMILES for [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate is CC(=O)Oc1cc(-c2ncc3c(N4CCCC5CN(C(C)=O)CC54)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 [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate?

The InChIKey is HFAXMCGDIUWNOI-KCGKLOOKSA-N. The full InChI is InChI=1S/C47H57F3N6O4Si/c1-27(2)61(28(3)4,29(5)6)18-14-36-39(49)13-12-32-19-35(60-31(8)58)20-37(41(32)36)43-42(50)44-38(22-51-43)45(56-17-9-11-33-23-54(30(7)57)25-40(33)56)53-46(52-44)59-26-47-15-10-16-55(47)24-34(48)21-47/h12-13,19-20,22,27-29,33-34,40H,9-11,15-17,21,23-26H2,1-8H3/t33?,34-,40?,47+/m1/s1.

What are the key properties of [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate?

[4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate has a molecular weight of 855.09 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(6-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 174058514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).