2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium

C29H33F2N5O3+2 — CID 162446109

IUPAC2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium
SMILES[NH3+]CCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CC[NH2+]C4)c(-c4ccc(F)cc4)c3)CC2)c1
InChIInChI=1S/C29H31F2N5O3/c30-23-3-1-20(2-4-23)26-16-22(17-34-27(26)39-25-6-8-33-18-25)29(38)36-11-9-35(10-12-36)28(37)21-13-19(5-7-32)14-24(31)15-21/h1-4,13-17,25,33H,5-12,18,32H2/p+2/t25-/m0/s1
InChIKeyVIUQIWNIPLKQHD-VWLOTQADSA-P
MW537.61 g/mol
LogP1.12
Rot. Bonds7

About 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium

2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium (PubChem CID 162446109) has the molecular formula C29H33F2N5O3+2 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium.

Molecular Properties

Compound Name2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium
PubChem CID162446109
Molecular FormulaC29H33F2N5O3+2
Molecular Weight537.61 g/mol
Exact Mass537.25
IUPAC Name2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium
SMILES[NH3+]CCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CC[NH2+]C4)c(-c4ccc(F)cc4)c3)CC2)c1
InChIInChI=1S/C29H31F2N5O3/c30-23-3-1-20(2-4-23)26-16-22(17-34-27(26)39-25-6-8-33-18-25)29(38)36-11-9-35(10-12-36)28(37)21-13-19(5-7-32)14-24(31)15-21/h1-4,13-17,25,33H,5-12,18,32H2/p+2/t25-/m0/s1
InChIKeyVIUQIWNIPLKQHD-VWLOTQADSA-P
XLogP1.12
TPSA106.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium?
The IUPAC name of 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium (CID 162446109) is 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium.
What is the SMILES notation for 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium?
The canonical SMILES for 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium is [NH3+]CCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CC[NH2+]C4)c(-c4ccc(F)cc4)c3)CC2)c1.
What is the InChIKey of 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium?
The InChIKey is VIUQIWNIPLKQHD-VWLOTQADSA-P. The full InChI is InChI=1S/C29H31F2N5O3/c30-23-3-1-20(2-4-23)26-16-22(17-34-27(26)39-25-6-8-33-18-25)29(38)36-11-9-35(10-12-36)28(37)21-13-19(5-7-32)14-24(31)15-21/h1-4,13-17,25,33H,5-12,18,32H2/p+2/t25-/m0/s1.
What are the key properties of 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium?
2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium has a molecular weight of 537.61 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-1-ium-3-yl]oxypyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]ethylazanium is sourced from PubChem (CID 162446109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).