(2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide

C41H44ClN9O5 — CID 178116553

About (2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 178116553) has the molecular formula C41H44ClN9O5 and a molecular weight of 778.31 g/mol. Its IUPAC name is (2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 178116553
• Molecular Formula: C41H44ClN9O5
• Molecular Weight: 778.31 g/mol
• Exact Mass: 777.32
• IUPAC Name: (2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCC[C@H]4C(=O)N(C)CC4CCN(c5ccc([C@@H]6CCC(=O)NC6=O)cc5)CC4)cc3)c2[nH]1
• InChI: InChI=1S/C41H44ClN9O5/c1-24-31(23-49(3)47-24)37-45-35-36(32(42)21-43-38(35)46-37)56-29-12-8-27(9-13-29)40(54)51-18-4-5-33(51)41(55)48(2)22-25-16-19-50(20-17-25)28-10-6-26(7-11-28)30-14-15-34(52)44-39(30)53/h6-13,21,23,25,30,33H,4-5,14-20,22H2,1-3H3,(H,43,45,46)(H,44,52,53)/t30-,33-/m0/s1
• InChIKey: IKMQKUURNQLDNX-DITALETJSA-N
• XLogP: 5.61
• TPSA: 158.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• 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 (2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide (CID 178116553) is (2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCC[C@H]4C(=O)N(C)CC4CCN(c5ccc([C@@H]6CCC(=O)NC6=O)cc5)CC4)cc3)c2[nH]1.

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

The InChIKey is IKMQKUURNQLDNX-DITALETJSA-N. The full InChI is InChI=1S/C41H44ClN9O5/c1-24-31(23-49(3)47-24)37-45-35-36(32(42)21-43-38(35)46-37)56-29-12-8-27(9-13-29)40(54)51-18-4-5-33(51)41(55)48(2)22-25-16-19-50(20-17-25)28-10-6-26(7-11-28)30-14-15-34(52)44-39(30)53/h6-13,21,23,25,30,33H,4-5,14-20,22H2,1-3H3,(H,43,45,46)(H,44,52,53)/t30-,33-/m0/s1.

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

(2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 778.31 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-N-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 178116553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).