1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C45H51FN10O5 — CID 178074065

About 1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-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-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 178074065) has the molecular formula C45H51FN10O5 and a molecular weight of 830.97 g/mol. Its IUPAC name is 1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-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-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178074065
• Molecular Formula: C45H51FN10O5
• Molecular Weight: 830.97 g/mol
• Exact Mass: 830.40
• IUPAC Name: 1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(C(=O)N2CCC(F)(CN3CCC(n4cc(C)c5cc(N6CCC(=O)NC6=O)cnc54)CC3)CC2)ccc1[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCO1
• InChI: InChI=1S/C45H51FN10O5/c1-28-21-30(7-8-33(28)39-26-54(19-20-61-39)37-23-36(50-51-41(37)47)34-5-3-4-6-38(34)57)43(59)53-17-12-45(46,13-18-53)27-52-14-9-31(10-15-52)56-25-29(2)35-22-32(24-48-42(35)56)55-16-11-40(58)49-44(55)60/h3-8,21-25,31,39,57H,9-20,26-27H2,1-2H3,(H2,47,51)(H,49,58,60)/t39-/m1/s1
• InChIKey: VOBNYWHSVJTNRA-LDLOPFEMSA-N
• XLogP: 5.70
• TPSA: 175.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.97
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-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-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 178074065) is 1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-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-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-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-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is Cc1cc(C(=O)N2CCC(F)(CN3CCC(n4cc(C)c5cc(N6CCC(=O)NC6=O)cnc54)CC3)CC2)ccc1[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCO1.

What is the InChIKey of 1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-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 VOBNYWHSVJTNRA-LDLOPFEMSA-N. The full InChI is InChI=1S/C45H51FN10O5/c1-28-21-30(7-8-33(28)39-26-54(19-20-61-39)37-23-36(50-51-41(37)47)34-5-3-4-6-38(34)57)43(59)53-17-12-45(46,13-18-53)27-52-14-9-31(10-15-52)56-25-29(2)35-22-32(24-48-42(35)56)55-16-11-40(58)49-44(55)60/h3-8,21-25,31,39,57H,9-20,26-27H2,1-2H3,(H2,47,51)(H,49,58,60)/t39-/m1/s1.

What are the key properties of 1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-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-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-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 830.97 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-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 178074065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).