(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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

C64H84BBrF2N14O10 — CID 158362883

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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 158362883) has the molecular formula C64H84BBrF2N14O10 and a molecular weight of 1338.18 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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 158362883
• Molecular Formula: C64H84BBrF2N14O10
• Molecular Weight: 1338.18 g/mol
• Exact Mass: 1336.57
• 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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1.C[C@@H](Oc1nc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(Br)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1
• InChI: InChI=1S/C29H36FN7O4.C20H31BFN3O4.C15H17BrN4O2/c1-17(18-12-24(38)31-14-18)40-27-25-23(33-16-37(25)20-5-6-20)13-22(34-27)19-11-21(30)26(32-15-19)35-7-9-36(10-8-35)28(39)41-29(2,3)4;1-18(2,3)27-17(26)25-10-8-24(9-11-25)16-15(22)12-14(13-23-16)21-28-19(4,5)20(6,7)29-21;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/h11,13,15-18,20H,5-10,12,14H2,1-4H3,(H,31,38);12-13H,8-11H2,1-7H3;5,7-10H,2-4,6H2,1H3,(H,17,21)/t17-,18-;;8-,9-/m1.1/s1
• InChIKey: GTRJCNFEJAJGDN-WVOSUMAWSA-N
• XLogP: 8.94
• TPSA: 247.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.18
LogP ≤ 5	8.94
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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 158362883) 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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1.C[C@@H](Oc1nc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is GTRJCNFEJAJGDN-WVOSUMAWSA-N. The full InChI is InChI=1S/C29H36FN7O4.C20H31BFN3O4.C15H17BrN4O2/c1-17(18-12-24(38)31-14-18)40-27-25-23(33-16-37(25)20-5-6-20)13-22(34-27)19-11-21(30)26(32-15-19)35-7-9-36(10-8-35)28(39)41-29(2,3)4;1-18(2,3)27-17(26)25-10-8-24(9-11-25)16-15(22)12-14(13-23-16)21-28-19(4,5)20(6,7)29-21;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/h11,13,15-18,20H,5-10,12,14H2,1-4H3,(H,31,38);12-13H,8-11H2,1-7H3;5,7-10H,2-4,6H2,1H3,(H,17,21)/t17-,18-;;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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1338.18 g/mol, XLogP of 8.94, 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]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 158362883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).