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

C39H44BrN9O3 — CID 178116758

IUPAC3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(N4CCN(CC5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)C[C@@H]4C)cc3)c2[nH]1
InChIInChI=1S/C39H44BrN9O3/c1-24-21-47(22-26-13-15-48(16-14-26)29-6-4-5-27(19-29)31-11-12-34(50)42-39(31)51)17-18-49(24)28-7-9-30(10-8-28)52-36-33(40)20-41-38-35(36)43-37(44-38)32-23-46(3)45-25(32)2/h4-10,19-20,23-24,26,31H,11-18,21-22H2,1-3H3,(H,41,43,44)(H,42,50,51)/t24-,31?/m0/s1
InChIKeyOIFHQBKOUXSIIJ-ACXKHFGCSA-N
MW766.75 g/mol
LogP6.17
Rot. Bonds8

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

3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 178116758) has the molecular formula C39H44BrN9O3 and a molecular weight of 766.75 g/mol. Its IUPAC name is 3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID178116758
Molecular FormulaC39H44BrN9O3
Molecular Weight766.75 g/mol
Exact Mass765.28
IUPAC Name3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(N4CCN(CC5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)C[C@@H]4C)cc3)c2[nH]1
InChIInChI=1S/C39H44BrN9O3/c1-24-21-47(22-26-13-15-48(16-14-26)29-6-4-5-27(19-29)31-11-12-34(50)42-39(31)51)17-18-49(24)28-7-9-30(10-8-28)52-36-33(40)20-41-38-35(36)43-37(44-38)32-23-46(3)45-25(32)2/h4-10,19-20,23-24,26,31H,11-18,21-22H2,1-3H3,(H,41,43,44)(H,42,50,51)/t24-,31?/m0/s1
InChIKeyOIFHQBKOUXSIIJ-ACXKHFGCSA-N
XLogP6.17
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 178116758) is 3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(N4CCN(CC5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)C[C@@H]4C)cc3)c2[nH]1.
What is the InChIKey of 3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is OIFHQBKOUXSIIJ-ACXKHFGCSA-N. The full InChI is InChI=1S/C39H44BrN9O3/c1-24-21-47(22-26-13-15-48(16-14-26)29-6-4-5-27(19-29)31-11-12-34(50)42-39(31)51)17-18-49(24)28-7-9-30(10-8-28)52-36-33(40)20-41-38-35(36)43-37(44-38)32-23-46(3)45-25(32)2/h4-10,19-20,23-24,26,31H,11-18,21-22H2,1-3H3,(H,41,43,44)(H,42,50,51)/t24-,31?/m0/s1.
What are the key properties of 3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 766.75 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[(3S)-4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).