(3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C39H42BrN9O4 — CID 178116721

About (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 178116721) has the molecular formula C39H42BrN9O4 and a molecular weight of 780.73 g/mol. Its IUPAC name is (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 178116721
• Molecular Formula: C39H42BrN9O4
• Molecular Weight: 780.73 g/mol
• Exact Mass: 779.25
• IUPAC Name: (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(C(=O)N4CCN(CC5CCN(c6cccc([C@@H]7CCC(=O)NC7=O)c6)CC5)CC4)cc3)c2[nH]1
• InChI: InChI=1S/C39H42BrN9O4/c1-24-31(23-46(2)45-24)36-43-34-35(32(40)21-41-37(34)44-36)53-29-8-6-26(7-9-29)39(52)49-18-16-47(17-19-49)22-25-12-14-48(15-13-25)28-5-3-4-27(20-28)30-10-11-33(50)42-38(30)51/h3-9,20-21,23,25,30H,10-19,22H2,1-2H3,(H,41,43,44)(H,42,50,51)/t30-/m0/s1
• InChIKey: ZIXSWXAZGQGXKO-PMERELPUSA-N
• XLogP: 5.42
• TPSA: 141.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.73
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 178116721) is (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(C(=O)N4CCN(CC5CCN(c6cccc([C@@H]7CCC(=O)NC7=O)c6)CC5)CC4)cc3)c2[nH]1.

What is the InChIKey of (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is ZIXSWXAZGQGXKO-PMERELPUSA-N. The full InChI is InChI=1S/C39H42BrN9O4/c1-24-31(23-46(2)45-24)36-43-34-35(32(40)21-41-37(34)44-36)53-29-8-6-26(7-9-29)39(52)49-18-16-47(17-19-49)22-25-12-14-48(15-13-25)28-5-3-4-27(20-28)30-10-11-33(50)42-38(30)51/h3-9,20-21,23,25,30H,10-19,22H2,1-2H3,(H,41,43,44)(H,42,50,51)/t30-/m0/s1.

What are the key properties of (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

(3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 780.73 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-[[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).