[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

IUPAC[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
SMILESO=C(c1cc(F)cc(N2CC[NH2+]CC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CC[NH2+]C3)c(-c3ccc(F)cc3)c2)CC1
InChIInChI=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
InChIKeyYMBOIQWULJDPSW-MHZLTWQESA-P
MW578.66 g/mol
LogP0.72
Rot. Bonds6

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 CID162446113
Molecular FormulaC31H36F2N6O3+2
Molecular Weight578.66 g/mol
Exact Mass578.28
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
SMILESO=C(c1cc(F)cc(N2CC[NH2+]CC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CC[NH2+]C3)c(-c3ccc(F)cc3)c2)CC1
InChIInChI=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
InChIKeyYMBOIQWULJDPSW-MHZLTWQESA-P
XLogP0.72
TPSA99.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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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).