4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde

C35H32FN5O5 — CID 164566291

About 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde

4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde (PubChem CID 164566291) has the molecular formula C35H32FN5O5 and a molecular weight of 621.67 g/mol. Its IUPAC name is 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde
• PubChem CID: 164566291
• Molecular Formula: C35H32FN5O5
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.24
• IUPAC Name: 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde
• SMILES: COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4F)cccc32)cc(OC)c1C=O
• InChI: InChI=1S/C35H32FN5O5/c1-44-30-12-22(13-31(45-2)27(30)17-42)41-29-9-5-6-23(26(29)15-38-41)24-7-4-8-25(33(24)36)28-11-10-21(34(39-28)46-3)16-40-19-35(20-40)14-32(43)37-18-35/h4-13,15,17H,14,16,18-20H2,1-3H3,(H,37,43)
• InChIKey: JEXKIAGQWOEMAX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde?

The IUPAC name of 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde (CID 164566291) is 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde.

What is the SMILES notation for 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde?

The canonical SMILES for 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde is COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4F)cccc32)cc(OC)c1C=O.

What is the InChIKey of 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde?

The InChIKey is JEXKIAGQWOEMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O5/c1-44-30-12-22(13-31(45-2)27(30)17-42)41-29-9-5-6-23(26(29)15-38-41)24-7-4-8-25(33(24)36)28-11-10-21(34(39-28)46-3)16-40-19-35(20-40)14-32(43)37-18-35/h4-13,15,17H,14,16,18-20H2,1-3H3,(H,37,43).

What are the key properties of 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde?

4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde has a molecular weight of 621.67 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde is sourced from PubChem (CID 164566291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).