2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C38H32FN5O — CID 135237036

About 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 135237036) has the molecular formula C38H32FN5O and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 135237036
• Molecular Formula: C38H32FN5O
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.26
• IUPAC Name: 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: O=C1N(c2ccc3c(c2)c(-c2ccncc2F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC12CCNC2
• InChI: InChI=1S/C38H32FN5O/c39-33-25-40-21-18-31(33)35-32-24-30(43-23-20-37(36(43)45)19-22-41-26-37)16-17-34(32)44(42-35)38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-18,21,24-25,41H,19-20,22-23,26H2
• InChIKey: AXGWUORZPFIINY-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 135237036) is 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(c2ccc3c(c2)c(-c2ccncc2F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC12CCNC2.

What is the InChIKey of 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is AXGWUORZPFIINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32FN5O/c39-33-25-40-21-18-31(33)35-32-24-30(43-23-20-37(36(43)45)19-22-41-26-37)16-17-34(32)44(42-35)38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-18,21,24-25,41H,19-20,22-23,26H2.

What are the key properties of 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 593.71 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 135237036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).