4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol

C43H53F3N6O2Si — CID 174058661

About 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol

4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol (PubChem CID 174058661) has the molecular formula C43H53F3N6O2Si and a molecular weight of 771.02 g/mol. Its IUPAC name is 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol.

Molecular Properties

• Compound Name: 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol
• PubChem CID: 174058661
• Molecular Formula: C43H53F3N6O2Si
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.40
• IUPAC Name: 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6CNCC65)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C43H53F3N6O2Si/c1-25(2)55(26(3)4,27(5)6)16-12-32-35(45)11-10-28-17-31(53)18-33(37(28)32)39-38(46)40-34(21-48-39)41(52-15-7-9-29-20-47-22-36(29)52)50-42(49-40)54-24-43-13-8-14-51(43)23-30(44)19-43/h10-11,17-18,21,25-27,29-30,36,47,53H,7-9,13-15,19-20,22-24H2,1-6H3/t29?,30-,36?,43+/m1/s1
• InChIKey: RLLDHHDOMKRFRQ-RAANNOEYSA-N
• XLogP: 8.54
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol?

The IUPAC name of 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol (CID 174058661) is 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol.

What is the SMILES notation for 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol?

The canonical SMILES for 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol is CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6CNCC65)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol?

The InChIKey is RLLDHHDOMKRFRQ-RAANNOEYSA-N. The full InChI is InChI=1S/C43H53F3N6O2Si/c1-25(2)55(26(3)4,27(5)6)16-12-32-35(45)11-10-28-17-31(53)18-33(37(28)32)39-38(46)40-34(21-48-39)41(52-15-7-9-29-20-47-22-36(29)52)50-42(49-40)54-24-43-13-8-14-51(43)23-30(44)19-43/h10-11,17-18,21,25-27,29-30,36,47,53H,7-9,13-15,19-20,22-24H2,1-6H3/t29?,30-,36?,43+/m1/s1.

What are the key properties of 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol?

4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol has a molecular weight of 771.02 g/mol, XLogP of 8.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[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-ol is sourced from PubChem (CID 174058661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).