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

C39H42ClF2N9O3 — CID 178116703

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

(3R)-3-[4-[4-[[(2S)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 178116703) has the molecular formula C39H42ClF2N9O3 and a molecular weight of 758.27 g/mol. Its IUPAC name is (3R)-3-[4-[4-[[(2S)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[[(2S)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 178116703
• Molecular Formula: C39H42ClF2N9O3
• Molecular Weight: 758.27 g/mol
• Exact Mass: 757.31
• IUPAC Name: (3R)-3-[4-[4-[[(2S)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(N4CCN(CC5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)[C@@H](C)C4)cc3)c2[nH]1
• InChI: InChI=1S/C39H42ClF2N9O3/c1-22-19-51(25-4-6-27(7-5-25)54-36-30(40)18-43-38-35(36)45-37(46-38)29-21-48(3)47-23(29)2)15-14-50(22)20-24-10-12-49(13-11-24)26-16-31(41)34(32(42)17-26)28-8-9-33(52)44-39(28)53/h4-7,16-18,21-22,24,28H,8-15,19-20H2,1-3H3,(H,43,45,46)(H,44,52,53)/t22-,28+/m0/s1
• InChIKey: DCMUEZFCDXBOKW-RBISFHTESA-N
• XLogP: 6.34
• TPSA: 124.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.27
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[4-[4-[[(2S)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 178116703) is (3R)-3-[4-[4-[[(2S)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[4-[4-[[(2S)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(N4CCN(CC5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)[C@@H](C)C4)cc3)c2[nH]1.

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

The InChIKey is DCMUEZFCDXBOKW-RBISFHTESA-N. The full InChI is InChI=1S/C39H42ClF2N9O3/c1-22-19-51(25-4-6-27(7-5-25)54-36-30(40)18-43-38-35(36)45-37(46-38)29-21-48(3)47-23(29)2)15-14-50(22)20-24-10-12-49(13-11-24)26-16-31(41)34(32(42)17-26)28-8-9-33(52)44-39(28)53/h4-7,16-18,21-22,24,28H,8-15,19-20H2,1-3H3,(H,43,45,46)(H,44,52,53)/t22-,28+/m0/s1.

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

(3R)-3-[4-[4-[[(2S)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 758.27 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[[(2S)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).