1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

C19H16BrF2N3O3 — CID 146465386

IUPAC1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESO=C1C(C2COC2)N(Cc2ccc(F)cc2)C(=O)CN1c1ncc(Br)cc1F
InChIInChI=1S/C19H16BrF2N3O3/c20-13-5-15(22)18(23-6-13)25-8-16(26)24(7-11-1-3-14(21)4-2-11)17(19(25)27)12-9-28-10-12/h1-6,12,17H,7-10H2
InChIKeySDSDSTQDUBZHCQ-UHFFFAOYSA-N
MW452.26 g/mol
LogP2.51
Rot. Bonds4

About 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146465386) has the molecular formula C19H16BrF2N3O3 and a molecular weight of 452.26 g/mol. Its IUPAC name is 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID146465386
Molecular FormulaC19H16BrF2N3O3
Molecular Weight452.26 g/mol
Exact Mass451.03
IUPAC Name1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESO=C1C(C2COC2)N(Cc2ccc(F)cc2)C(=O)CN1c1ncc(Br)cc1F
InChIInChI=1S/C19H16BrF2N3O3/c20-13-5-15(22)18(23-6-13)25-8-16(26)24(7-11-1-3-14(21)4-2-11)17(19(25)27)12-9-28-10-12/h1-6,12,17H,7-10H2
InChIKeySDSDSTQDUBZHCQ-UHFFFAOYSA-N
XLogP2.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146465386) is 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is O=C1C(C2COC2)N(Cc2ccc(F)cc2)C(=O)CN1c1ncc(Br)cc1F.
What is the InChIKey of 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is SDSDSTQDUBZHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O3/c20-13-5-15(22)18(23-6-13)25-8-16(26)24(7-11-1-3-14(21)4-2-11)17(19(25)27)12-9-28-10-12/h1-6,12,17H,7-10H2.
What are the key properties of 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 452.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146465386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).