(4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine

C65H83BF2N10O8 — CID 157058809

About (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine

(4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine (PubChem CID 157058809) has the molecular formula C65H83BF2N10O8 and a molecular weight of 1181.25 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine.

Molecular Properties

• Compound Name: (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine
• PubChem CID: 157058809
• Molecular Formula: C65H83BF2N10O8
• Molecular Weight: 1181.25 g/mol
• Exact Mass: 1180.65
• IUPAC Name: (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine
• SMILES: CC1(C)OB(c2ccc(N3CCN(C4COC4)CC3)cc2F)OC1(C)C.C[C@@H](Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)cc2F)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.Cc1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2c(c1)ncn2C1CC1
• InChI: InChI=1S/C29H34FN5O3.C19H28BFN2O3.C17H21N3O2/c1-18(20-12-28(36)31-14-20)38-27-11-19(10-26-29(27)35(17-32-26)21-2-3-21)24-5-4-22(13-25(24)30)33-6-8-34(9-7-33)23-15-37-16-23;1-18(2)19(3,4)26-20(25-18)16-6-5-14(11-17(16)21)22-7-9-23(10-8-22)15-12-24-13-15;1-10-5-14-17(20(9-19-14)13-3-4-13)15(6-10)22-11(2)12-7-16(21)18-8-12/h4-5,10-11,13,17-18,20-21,23H,2-3,6-9,12,14-16H2,1H3,(H,31,36);5-6,11,15H,7-10,12-13H2,1-4H3;5-6,9,11-13H,3-4,7-8H2,1-2H3,(H,18,21)/t18-,20-;;11-,12-/m1.1/s1
• InChIKey: ABBPWXSJKUNKTD-YMOONHJFSA-N
• XLogP: 7.83
• TPSA: 162.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.25
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine?

The IUPAC name of (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine (CID 157058809) is (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine.

What is the SMILES notation for (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine?

The canonical SMILES for (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine is CC1(C)OB(c2ccc(N3CCN(C4COC4)CC3)cc2F)OC1(C)C.C[C@@H](Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)cc2F)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.Cc1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2c(c1)ncn2C1CC1.

What is the InChIKey of (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine?

The InChIKey is ABBPWXSJKUNKTD-YMOONHJFSA-N. The full InChI is InChI=1S/C29H34FN5O3.C19H28BFN2O3.C17H21N3O2/c1-18(20-12-28(36)31-14-20)38-27-11-19(10-26-29(27)35(17-32-26)21-2-3-21)24-5-4-22(13-25(24)30)33-6-8-34(9-7-33)23-15-37-16-23;1-18(2)19(3,4)26-20(25-18)16-6-5-14(11-17(16)21)22-7-9-23(10-8-22)15-12-24-13-15;1-10-5-14-17(20(9-19-14)13-3-4-13)15(6-10)22-11(2)12-7-16(21)18-8-12/h4-5,10-11,13,17-18,20-21,23H,2-3,6-9,12,14-16H2,1H3,(H,31,36);5-6,11,15H,7-10,12-13H2,1-4H3;5-6,9,11-13H,3-4,7-8H2,1-2H3,(H,18,21)/t18-,20-;;11-,12-/m1.1/s1.

What are the key properties of (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine?

(4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine has a molecular weight of 1181.25 g/mol, XLogP of 7.83, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine is sourced from PubChem (CID 157058809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).