[5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

C39H44F3N5O4 — CID 170622099

About [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

[5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 170622099) has the molecular formula C39H44F3N5O4 and a molecular weight of 703.81 g/mol. Its IUPAC name is [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 170622099
• Molecular Formula: C39H44F3N5O4
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.33
• IUPAC Name: [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
• SMILES: CCc1c(F)ccc2cc(OC(=O)C(C)(C)C)cc(-c3ncc4c(N5C[C@@H]6C[C@H](C5)[C@H](O)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C39H44F3N5O4/c1-5-26-29(41)8-7-22-13-25(51-36(49)38(2,3)4)14-27(31(22)26)33-32(42)34-28(16-43-33)35(46-17-21-11-23(18-46)30(48)12-21)45-37(44-34)50-20-39-9-6-10-47(39)19-24(40)15-39/h7-8,13-14,16,21,23-24,30,48H,5-6,9-12,15,17-20H2,1-4H3/t21-,23-,24-,30-,39+/m1/s1
• InChIKey: FLLVMKBCNAKXFL-VAFMGUGTSA-N
• XLogP: 6.80
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (CID 170622099) is [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is CCc1c(F)ccc2cc(OC(=O)C(C)(C)C)cc(-c3ncc4c(N5C[C@@H]6C[C@H](C5)[C@H](O)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The InChIKey is FLLVMKBCNAKXFL-VAFMGUGTSA-N. The full InChI is InChI=1S/C39H44F3N5O4/c1-5-26-29(41)8-7-22-13-25(51-36(49)38(2,3)4)14-27(31(22)26)33-32(42)34-28(16-43-33)35(46-17-21-11-23(18-46)30(48)12-21)45-37(44-34)50-20-39-9-6-10-47(39)19-24(40)15-39/h7-8,13-14,16,21,23-24,30,48H,5-6,9-12,15,17-20H2,1-4H3/t21-,23-,24-,30-,39+/m1/s1.

What are the key properties of [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

[5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 703.81 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170622099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).