1-[1-[3-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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 176563567

About 1-[1-[3-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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 176563567) 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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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: 176563567
• Molecular Formula: C51H61F2N11O3
• Molecular Weight: 914.12 g/mol
• Exact Mass: 913.49
• IUPAC Name: 1-[1-[3-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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(CC2(F)CCN(c4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccc4F)CC2)CC3)c2ncc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C51H61F2N11O3/c1-2-33-29-63(48-40(33)25-38(28-55-48)62-20-13-46(66)56-49(62)67)34-11-14-50(15-12-34)16-21-59(22-17-50)32-51(53)18-23-60(24-19-51)43-26-35(9-10-41(43)52)64-36-7-8-37(64)31-61(30-36)44-27-42(57-58-47(44)54)39-5-3-4-6-45(39)65/h3-6,9-10,25-29,34,36-37,65H,2,7-8,11-24,30-32H2,1H3,(H2,54,58)(H,56,66,67)
• InChIKey: OYMGDONKFYLXMW-UHFFFAOYSA-N
• XLogP: 7.99
• 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	7.99
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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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 176563567) is 1-[1-[3-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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(CC2(F)CCN(c4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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 OYMGDONKFYLXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61F2N11O3/c1-2-33-29-63(48-40(33)25-38(28-55-48)62-20-13-46(66)56-49(62)67)34-11-14-50(15-12-34)16-21-59(22-17-50)32-51(53)18-23-60(24-19-51)43-26-35(9-10-41(43)52)64-36-7-8-37(64)31-61(30-36)44-27-42(57-58-47(44)54)39-5-3-4-6-45(39)65/h3-6,9-10,25-29,34,36-37,65H,2,7-8,11-24,30-32H2,1H3,(H2,54,58)(H,56,66,67).

What are the key properties of 1-[1-[3-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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 7.99, 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-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]-4-fluoropiperidin-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 176563567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).