1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C51H61F2N11O3 — CID 176563194

About 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563194) has the molecular formula C51H61F2N11O3 and a molecular weight of 914.12 g/mol. Its IUPAC name is 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563194
• Molecular Formula: C51H61F2N11O3
• Molecular Weight: 914.12 g/mol
• Exact Mass: 913.49
• IUPAC Name: 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: CCc1cn(C2CCC3(CC2)CCN(CC2CCN(c4cc(N5C6CCC5CN(c5cc(-c7cccc(F)c7O)nnc5N)C6)ccc4F)CC2)CC3)c2ncc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C51H61F2N11O3/c1-2-33-29-63(49-40(33)24-38(27-55-49)62-21-14-46(65)56-50(62)67)34-10-15-51(16-11-34)17-22-59(23-18-51)28-32-12-19-60(20-13-32)44-25-35(8-9-41(44)52)64-36-6-7-37(64)31-61(30-36)45-26-43(57-58-48(45)54)39-4-3-5-42(53)47(39)66/h3-5,8-9,24-27,29,32,34,36-37,66H,2,6-7,10-23,28,30-31H2,1H3,(H2,54,58)(H,56,65,67)
• InChIKey: SMMCXCWHBCKLNC-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 152.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.12
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176563194) is 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is CCc1cn(C2CCC3(CC2)CCN(CC2CCN(c4cc(N5C6CCC5CN(c5cc(-c7cccc(F)c7O)nnc5N)C6)ccc4F)CC2)CC3)c2ncc(N3CCC(=O)NC3=O)cc12.

What is the InChIKey of 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is SMMCXCWHBCKLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61F2N11O3/c1-2-33-29-63(49-40(33)24-38(27-55-49)62-21-14-46(65)56-50(62)67)34-10-15-51(16-11-34)17-22-59(23-18-51)28-32-12-19-60(20-13-32)44-25-35(8-9-41(44)52)64-36-6-7-37(64)31-61(30-36)45-26-43(57-58-48(45)54)39-4-3-5-42(53)47(39)66/h3-5,8-9,24-27,29,32,34,36-37,66H,2,6-7,10-23,28,30-31H2,1H3,(H2,54,58)(H,56,65,67).

What are the key properties of 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 914.12 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[[1-[5-[3-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).