[4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate

C23H24FN7O3 — CID 177041139

About [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate

[4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate (PubChem CID 177041139) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate.

Molecular Properties

• Compound Name: [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
• PubChem CID: 177041139
• Molecular Formula: C23H24FN7O3
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.19
• IUPAC Name: [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
• SMILES: Cn1cc2cc(N3c4nccc(N5CCNC6(CC6)C5)c4CC3OC(=O)C(N)=O)cc(F)c2n1
• InChI: InChI=1S/C23H24FN7O3/c1-29-11-13-8-14(9-16(24)19(13)28-29)31-18(34-22(33)20(25)32)10-15-17(2-5-26-21(15)31)30-7-6-27-23(12-30)3-4-23/h2,5,8-9,11,18,27H,3-4,6-7,10,12H2,1H3,(H2,25,32)
• InChIKey: LGOQSGVTOWWCGO-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?

The IUPAC name of [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate (CID 177041139) is [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate.

What is the SMILES notation for [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?

The canonical SMILES for [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate is Cn1cc2cc(N3c4nccc(N5CCNC6(CC6)C5)c4CC3OC(=O)C(N)=O)cc(F)c2n1.

What is the InChIKey of [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?

The InChIKey is LGOQSGVTOWWCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3/c1-29-11-13-8-14(9-16(24)19(13)28-29)31-18(34-22(33)20(25)32)10-15-17(2-5-26-21(15)31)30-7-6-27-23(12-30)3-4-23/h2,5,8-9,11,18,27H,3-4,6-7,10,12H2,1H3,(H2,25,32).

What are the key properties of [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?

[4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate has a molecular weight of 465.49 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4,7-diazaspiro[2.5]octan-7-yl)-1-(7-fluoro-2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate is sourced from PubChem (CID 177041139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).