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

C41H44ClN9O5 — CID 178116196

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

(3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 178116196) has the molecular formula C41H44ClN9O5 and a molecular weight of 778.31 g/mol. Its IUPAC name is (3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 178116196
• Molecular Formula: C41H44ClN9O5
• Molecular Weight: 778.31 g/mol
• Exact Mass: 777.32
• IUPAC Name: (3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCC(CC(=O)N5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)C[C@H]5C)CC4)cc3)c2[nH]1
• InChI: InChI=1S/C41H44ClN9O5/c1-24-22-50(29-8-4-27(5-9-29)31-12-13-34(52)44-40(31)54)18-19-51(24)35(53)20-26-14-16-49(17-15-26)41(55)28-6-10-30(11-7-28)56-37-33(42)21-43-39-36(37)45-38(46-39)32-23-48(3)47-25(32)2/h4-11,21,23-24,26,31H,12-20,22H2,1-3H3,(H,43,45,46)(H,44,52,54)/t24-,31+/m1/s1
• InChIKey: CDAULBFLBURLLO-XJFCNFDWSA-N
• XLogP: 5.61
• TPSA: 158.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.31
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
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 (3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione (CID 178116196) is (3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCC(CC(=O)N5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)C[C@H]5C)CC4)cc3)c2[nH]1.

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

The InChIKey is CDAULBFLBURLLO-XJFCNFDWSA-N. The full InChI is InChI=1S/C41H44ClN9O5/c1-24-22-50(29-8-4-27(5-9-29)31-12-13-34(52)44-40(31)54)18-19-51(24)35(53)20-26-14-16-49(17-15-26)41(55)28-6-10-30(11-7-28)56-37-33(42)21-43-39-36(37)45-38(46-39)32-23-48(3)47-25(32)2/h4-11,21,23-24,26,31H,12-20,22H2,1-3H3,(H,43,45,46)(H,44,52,54)/t24-,31+/m1/s1.

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

(3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 778.31 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[(3R)-4-[2-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidin-4-yl]acetyl]-3-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).