(4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

C64H86BBrN14O10 — CID 159401217

About (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

(4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 159401217) has the molecular formula C64H86BBrN14O10 and a molecular weight of 1302.20 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 159401217
• Molecular Formula: C64H86BBrN14O10
• Molecular Weight: 1302.20 g/mol
• Exact Mass: 1300.59
• IUPAC Name: (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.C[C@@H](Oc1nc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(Br)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1
• InChI: InChI=1S/C29H37N7O4.C20H32BN3O4.C15H17BrN4O2/c1-18(20-13-25(37)31-16-20)39-27-26-23(32-17-36(26)21-6-7-21)14-22(33-27)19-5-8-24(30-15-19)34-9-11-35(12-10-34)28(38)40-29(2,3)4;1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21;1-8(9-4-13(21)17-6-9)22-15-14-11(5-12(16)19-15)18-7-20(14)10-2-3-10/h5,8,14-15,17-18,20-21H,6-7,9-13,16H2,1-4H3,(H,31,37);8-9,14H,10-13H2,1-7H3;5,7-10H,2-4,6H2,1H3,(H,17,21)/t18-,20-;;8-,9-/m1.1/s1
• InChIKey: LNJAAIMLHRJGGB-SDCLMSFVSA-N
• XLogP: 8.66
• TPSA: 247.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.20
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 159401217) is (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.C[C@@H](Oc1nc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(Br)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.

What is the InChIKey of (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is LNJAAIMLHRJGGB-SDCLMSFVSA-N. The full InChI is InChI=1S/C29H37N7O4.C20H32BN3O4.C15H17BrN4O2/c1-18(20-13-25(37)31-16-20)39-27-26-23(32-17-36(26)21-6-7-21)14-22(33-27)19-5-8-24(30-15-19)34-9-11-35(12-10-34)28(38)40-29(2,3)4;1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21;1-8(9-4-13(21)17-6-9)22-15-14-11(5-12(16)19-15)18-7-20(14)10-2-3-10/h5,8,14-15,17-18,20-21H,6-7,9-13,16H2,1-4H3,(H,31,37);8-9,14H,10-13H2,1-7H3;5,7-10H,2-4,6H2,1H3,(H,17,21)/t18-,20-;;8-,9-/m1.1/s1.

What are the key properties of (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?

(4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1302.20 g/mol, XLogP of 8.66, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-(6-bromo-3-cyclopropylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 159401217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).