4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

C29H34FN5O3 — CID 123592978

About 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123592978) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 123592978
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
• SMILES: CC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)cc2F)cc2ncn(C3CC3)c12)C1CNC(=O)C1
• InChI: InChI=1S/C29H34FN5O3/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/h4-5,10-11,13,17-18,20-21,23H,2-3,6-9,12,14-16H2,1H3,(H,31,36)
• InChIKey: OHNLIGUDCJWLCK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 123592978) is 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)cc2F)cc2ncn(C3CC3)c12)C1CNC(=O)C1.

What is the InChIKey of 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is OHNLIGUDCJWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/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/h4-5,10-11,13,17-18,20-21,23H,2-3,6-9,12,14-16H2,1H3,(H,31,36).

What are the key properties of 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?

4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 519.62 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123592978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).