1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide

C41H44BrN9O5 — CID 178116195

IUPAC1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide
SMILESCc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(C(=O)N4CCC(C(=O)NC5(C)CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)cc3)c2[nH]1
InChIInChI=1S/C41H44BrN9O5/c1-24-31(23-49(3)48-24)36-45-34-35(32(42)22-43-37(34)46-36)56-29-10-6-27(7-11-29)40(55)51-18-14-26(15-19-51)38(53)47-41(2)16-20-50(21-17-41)28-8-4-25(5-9-28)30-12-13-33(52)44-39(30)54/h4-11,22-23,26,30H,12-21H2,1-3H3,(H,47,53)(H,43,45,46)(H,44,52,54)/t30-/m0/s1
InChIKeyJPAOTEHWBQPHFA-PMERELPUSA-N
MW822.76 g/mol
LogP5.77
Rot. Bonds8

About 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide

1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide (PubChem CID 178116195) has the molecular formula C41H44BrN9O5 and a molecular weight of 822.76 g/mol. Its IUPAC name is 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide
PubChem CID178116195
Molecular FormulaC41H44BrN9O5
Molecular Weight822.76 g/mol
Exact Mass821.26
IUPAC Name1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide
SMILESCc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(C(=O)N4CCC(C(=O)NC5(C)CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)cc3)c2[nH]1
InChIInChI=1S/C41H44BrN9O5/c1-24-31(23-49(3)48-24)36-45-34-35(32(42)22-43-37(34)46-36)56-29-10-6-27(7-11-29)40(55)51-18-14-26(15-19-51)38(53)47-41(2)16-20-50(21-17-41)28-8-4-25(5-9-28)30-12-13-33(52)44-39(30)54/h4-11,22-23,26,30H,12-21H2,1-3H3,(H,47,53)(H,43,45,46)(H,44,52,54)/t30-/m0/s1
InChIKeyJPAOTEHWBQPHFA-PMERELPUSA-N
XLogP5.77
TPSA167.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.76
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide (CID 178116195) is 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide is Cc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(C(=O)N4CCC(C(=O)NC5(C)CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)cc3)c2[nH]1.
What is the InChIKey of 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide?
The InChIKey is JPAOTEHWBQPHFA-PMERELPUSA-N. The full InChI is InChI=1S/C41H44BrN9O5/c1-24-31(23-49(3)48-24)36-45-34-35(32(42)22-43-37(34)46-36)56-29-10-6-27(7-11-29)40(55)51-18-14-26(15-19-51)38(53)47-41(2)16-20-50(21-17-41)28-8-4-25(5-9-28)30-12-13-33(52)44-39(30)54/h4-11,22-23,26,30H,12-21H2,1-3H3,(H,47,53)(H,43,45,46)(H,44,52,54)/t30-/m0/s1.
What are the key properties of 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide?
1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide has a molecular weight of 822.76 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-4-methylpiperidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 178116195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).