[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone

C31H36F2N6O3+2 — CID 162446113

About [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone

[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone (PubChem CID 162446113) has the molecular formula C31H36F2N6O3+2 and a molecular weight of 578.66 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone
• PubChem CID: 162446113
• Molecular Formula: C31H36F2N6O3+2
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.28
• IUPAC Name: [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone
• SMILES: O=C(c1cc(F)cc(N2CC[NH2+]CC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CC[NH2+]C3)c(-c3ccc(F)cc3)c2)CC1
• InChI: InChI=1S/C31H34F2N6O3/c32-24-3-1-21(2-4-24)28-17-23(19-36-29(28)42-27-5-6-35-20-27)31(41)39-13-11-38(12-14-39)30(40)22-15-25(33)18-26(16-22)37-9-7-34-8-10-37/h1-4,15-19,27,34-35H,5-14,20H2/p+2/t27-/m0/s1
• InChIKey: YMBOIQWULJDPSW-MHZLTWQESA-P
• XLogP: 0.72
• TPSA: 99.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone?

The IUPAC name of [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone (CID 162446113) is [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone.

What is the SMILES notation for [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone?

The canonical SMILES for [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone is O=C(c1cc(F)cc(N2CC[NH2+]CC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CC[NH2+]C3)c(-c3ccc(F)cc3)c2)CC1.

What is the InChIKey of [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone?

The InChIKey is YMBOIQWULJDPSW-MHZLTWQESA-P. The full InChI is InChI=1S/C31H34F2N6O3/c32-24-3-1-21(2-4-24)28-17-23(19-36-29(28)42-27-5-6-35-20-27)31(41)39-13-11-38(12-14-39)30(40)22-15-25(33)18-26(16-22)37-9-7-34-8-10-37/h1-4,15-19,27,34-35H,5-14,20H2/p+2/t27-/m0/s1.

What are the key properties of [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone?

[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone has a molecular weight of 578.66 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-4-ium-1-ylphenyl)methanone is sourced from PubChem (CID 162446113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).