1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C47H55F2N11O4 — CID 176563530

About 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563530) has the molecular formula C47H55F2N11O4 and a molecular weight of 876.03 g/mol. Its IUPAC name is 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563530
• Molecular Formula: C47H55F2N11O4
• Molecular Weight: 876.03 g/mol
• Exact Mass: 875.44
• IUPAC Name: 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cn(C2CCN(CC3(F)CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccc4F)CC3)CC2)c2ncc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C47H55F2N11O4/c1-30-26-59(45-37(30)22-35(25-51-45)58-17-12-43(62)52-46(58)63)31-10-15-56(16-11-31)29-47(49)13-18-55(19-14-47)20-21-64-42-23-32(8-9-38(42)48)60-33-6-7-34(60)28-57(27-33)40-24-39(53-54-44(40)50)36-4-2-3-5-41(36)61/h2-5,8-9,22-26,31,33-34,61H,6-7,10-21,27-29H2,1H3,(H2,50,54)(H,52,62,63)
• InChIKey: SKDGFUDYIHJHQZ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 161.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.03
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176563530) is 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is Cc1cn(C2CCN(CC3(F)CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccc4F)CC3)CC2)c2ncc(N3CCC(=O)NC3=O)cc12.

What is the InChIKey of 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is SKDGFUDYIHJHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55F2N11O4/c1-30-26-59(45-37(30)22-35(25-51-45)58-17-12-43(62)52-46(58)63)31-10-15-56(16-11-31)29-47(49)13-18-55(19-14-47)20-21-64-42-23-32(8-9-38(42)48)60-33-6-7-34(60)28-57(27-33)40-24-39(53-54-44(40)50)36-4-2-3-5-41(36)61/h2-5,8-9,22-26,31,33-34,61H,6-7,10-21,27-29H2,1H3,(H2,50,54)(H,52,62,63).

What are the key properties of 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 876.03 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[[1-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).