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

C38H40ClF2N9O5S — CID 178116682

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

(3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione (PubChem CID 178116682) has the molecular formula C38H40ClF2N9O5S and a molecular weight of 808.31 g/mol. Its IUPAC name is (3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 178116682
• Molecular Formula: C38H40ClF2N9O5S
• Molecular Weight: 808.31 g/mol
• Exact Mass: 807.25
• IUPAC Name: (3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(S(=O)(=O)N4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)c(F)c6F)CC5)CC4)cc3)c2[nH]1
• InChI: InChI=1S/C38H40ClF2N9O5S/c1-22-28(21-47(2)46-22)36-44-34-35(29(39)19-42-37(34)45-36)55-24-3-5-25(6-4-24)56(53,54)50-17-15-48(16-18-50)20-23-11-13-49(14-12-23)30-9-7-26(32(40)33(30)41)27-8-10-31(51)43-38(27)52/h3-7,9,19,21,23,27H,8,10-18,20H2,1-2H3,(H,42,44,45)(H,43,51,52)/t27-/m1/s1
• InChIKey: GROIUBLCYHAMDK-HHHXNRCGSA-N
• XLogP: 5.13
• TPSA: 158.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.31
LogP ≤ 5	5.13
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 (3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione (CID 178116682) is (3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(S(=O)(=O)N4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)c(F)c6F)CC5)CC4)cc3)c2[nH]1.

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

The InChIKey is GROIUBLCYHAMDK-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H40ClF2N9O5S/c1-22-28(21-47(2)46-22)36-44-34-35(29(39)19-42-37(34)45-36)55-24-3-5-25(6-4-24)56(53,54)50-17-15-48(16-18-50)20-23-11-13-49(14-12-23)30-9-7-26(32(40)33(30)41)27-8-10-31(51)43-38(27)52/h3-7,9,19,21,23,27H,8,10-18,20H2,1-2H3,(H,42,44,45)(H,43,51,52)/t27-/m1/s1.

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

(3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione has a molecular weight of 808.31 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]sulfonylpiperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).