4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C39H42ClN9O5 — CID 178116218

About 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 178116218) has the molecular formula C39H42ClN9O5 and a molecular weight of 752.28 g/mol. Its IUPAC name is 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 178116218
• Molecular Formula: C39H42ClN9O5
• Molecular Weight: 752.28 g/mol
• Exact Mass: 751.30
• IUPAC Name: 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N[C@@H](C(=O)N4CCN(c5ccc([C@@H]6CCC(=O)NC6=O)cc5)C[C@H]4C)C(C)C)cc3)c2[nH]1
• InChI: InChI=1S/C39H42ClN9O5/c1-21(2)32(39(53)49-17-16-48(19-22(49)3)26-10-6-24(7-11-26)28-14-15-31(50)42-38(28)52)44-37(51)25-8-12-27(13-9-25)54-34-30(40)18-41-36-33(34)43-35(45-36)29-20-47(5)46-23(29)4/h6-13,18,20-22,28,32H,14-17,19H2,1-5H3,(H,44,51)(H,41,43,45)(H,42,50,52)/t22-,28+,32-/m1/s1
• InChIKey: OJVNPFCOXOYQSM-VGEYHKCLSA-N
• XLogP: 5.12
• TPSA: 167.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.28
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 178116218) is 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N[C@@H](C(=O)N4CCN(c5ccc([C@@H]6CCC(=O)NC6=O)cc5)C[C@H]4C)C(C)C)cc3)c2[nH]1.

What is the InChIKey of 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is OJVNPFCOXOYQSM-VGEYHKCLSA-N. The full InChI is InChI=1S/C39H42ClN9O5/c1-21(2)32(39(53)49-17-16-48(19-22(49)3)26-10-6-24(7-11-26)28-14-15-31(50)42-38(28)52)44-37(51)25-8-12-27(13-9-25)54-34-30(40)18-41-36-33(34)43-35(45-36)29-20-47(5)46-23(29)4/h6-13,18,20-22,28,32H,14-17,19H2,1-5H3,(H,44,51)(H,41,43,45)(H,42,50,52)/t22-,28+,32-/m1/s1.

What are the key properties of 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 752.28 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-[(2R)-1-[(2R)-4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 178116218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).