4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C35H34F3N5O — CID 172843983

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 172843983) has the molecular formula C35H34F3N5O and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 172843983
• Molecular Formula: C35H34F3N5O
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.27
• IUPAC Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)cc(C#C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H34F3N5O/c1-2-26-29(37)7-4-20-12-25(44)14-27(31(20)26)33-32(38)34-28(16-39-33)30(42-18-23-5-6-24(19-42)40-23)13-22(41-34)8-10-35-9-3-11-43(35)17-21(36)15-35/h4,7,12-14,16,21,23-24,40,44H,2-3,5-6,9,11,15,17-19H2,1H3/t21-,23-,24+,35-/m1/s1
• InChIKey: XEANRMLMUAZOBH-USFBLKSLSA-N
• XLogP: 5.86
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 172843983) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)cc(C#C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is XEANRMLMUAZOBH-USFBLKSLSA-N. The full InChI is InChI=1S/C35H34F3N5O/c1-2-26-29(37)7-4-20-12-25(44)14-27(31(20)26)33-32(38)34-28(16-39-33)30(42-18-23-5-6-24(19-42)40-23)13-22(41-34)8-10-35-9-3-11-43(35)17-21(36)15-35/h4,7,12-14,16,21,23-24,40,44H,2-3,5-6,9,11,15,17-19H2,1H3/t21-,23-,24+,35-/m1/s1.

What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 597.69 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172843983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).