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

C39H43ClN10O4 — CID 178116246

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

(3S)-3-[5-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 178116246) has the molecular formula C39H43ClN10O4 and a molecular weight of 751.29 g/mol. Its IUPAC name is (3S)-3-[5-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 178116246
• Molecular Formula: C39H43ClN10O4
• Molecular Weight: 751.29 g/mol
• Exact Mass: 750.32
• IUPAC Name: (3S)-3-[5-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCN(CC5CCN(c6cncc([C@@H]7CCC(=O)NC7=O)c6)CC5)C[C@H]4C)cc3)c2[nH]1
• InChI: InChI=1S/C39H43ClN10O4/c1-23-20-48(21-25-10-12-49(13-11-25)28-16-27(17-41-18-28)30-8-9-33(51)43-38(30)52)14-15-50(23)39(53)26-4-6-29(7-5-26)54-35-32(40)19-42-37-34(35)44-36(45-37)31-22-47(3)46-24(31)2/h4-7,16-19,22-23,25,30H,8-15,20-21H2,1-3H3,(H,42,44,45)(H,43,51,52)/t23-,30+/m1/s1
• InChIKey: HOVXNVWJNVDJKR-DJUQAAIZSA-N
• XLogP: 5.09
• TPSA: 154.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.29
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[5-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 178116246) is (3S)-3-[5-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[5-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCN(CC5CCN(c6cncc([C@@H]7CCC(=O)NC7=O)c6)CC5)C[C@H]4C)cc3)c2[nH]1.

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

The InChIKey is HOVXNVWJNVDJKR-DJUQAAIZSA-N. The full InChI is InChI=1S/C39H43ClN10O4/c1-23-20-48(21-25-10-12-49(13-11-25)28-16-27(17-41-18-28)30-8-9-33(51)43-38(30)52)14-15-50(23)39(53)26-4-6-29(7-5-26)54-35-32(40)19-42-37-34(35)44-36(45-37)31-22-47(3)46-24(31)2/h4-7,16-19,22-23,25,30H,8-15,20-21H2,1-3H3,(H,42,44,45)(H,43,51,52)/t23-,30+/m1/s1.

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

(3S)-3-[5-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 751.29 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 178116246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).