1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C50H57F2N11O5 — CID 176564015

About 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176564015) has the molecular formula C50H57F2N11O5 and a molecular weight of 930.07 g/mol. Its IUPAC name is 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176564015
• Molecular Formula: C50H57F2N11O5
• Molecular Weight: 930.07 g/mol
• Exact Mass: 929.45
• IUPAC Name: 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Nc1nnc(-c2cccc(F)c2O)cc1N1CC2CCC(C1)N2c1ccc(F)c(N2CCC(CN3CCC4(CC3)OCC(n3cc(C5CC5)c5cc(N6CCC(=O)NC6=O)cnc53)CO4)CC2)c1
• InChI: InChI=1S/C50H57F2N11O5/c51-40-9-8-32(63-33-6-7-34(63)26-60(25-33)44-22-42(56-57-47(44)53)37-2-1-3-41(52)46(37)65)21-43(40)59-15-10-30(11-16-59)24-58-18-13-50(14-19-58)67-28-36(29-68-50)62-27-39(31-4-5-31)38-20-35(23-54-48(38)62)61-17-12-45(64)55-49(61)66/h1-3,8-9,20-23,27,30-31,33-34,36,65H,4-7,10-19,24-26,28-29H2,(H2,53,57)(H,55,64,66)
• InChIKey: HDIXVVJDRNLNRC-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 170.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.07
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176564015) is 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is Nc1nnc(-c2cccc(F)c2O)cc1N1CC2CCC(C1)N2c1ccc(F)c(N2CCC(CN3CCC4(CC3)OCC(n3cc(C5CC5)c5cc(N6CCC(=O)NC6=O)cnc53)CO4)CC2)c1.

What is the InChIKey of 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is HDIXVVJDRNLNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57F2N11O5/c51-40-9-8-32(63-33-6-7-34(63)26-60(25-33)44-22-42(56-57-47(44)53)37-2-1-3-41(52)46(37)65)21-43(40)59-15-10-30(11-16-59)24-58-18-13-50(14-19-58)67-28-36(29-68-50)62-27-39(31-4-5-31)38-20-35(23-54-48(38)62)61-17-12-45(64)55-49(61)66/h1-3,8-9,20-23,27,30-31,33-34,36,65H,4-7,10-19,24-26,28-29H2,(H2,53,57)(H,55,64,66).

What are the key properties of 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 930.07 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[9-[[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]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176564015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).