(4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone

C15H14BrFN2O2S — CID 154831269

IUPAC(4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1CCC(COc2ccc(F)cn2)C1
InChIInChI=1S/C15H14BrFN2O2S/c16-11-5-13(22-9-11)15(20)19-4-3-10(7-19)8-21-14-2-1-12(17)6-18-14/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyDPUDAMMECURXMG-UHFFFAOYSA-N
MW385.26 g/mol
LogP3.59
Rot. Bonds4

About (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone

(4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone (PubChem CID 154831269) has the molecular formula C15H14BrFN2O2S and a molecular weight of 385.26 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone
PubChem CID154831269
Molecular FormulaC15H14BrFN2O2S
Molecular Weight385.26 g/mol
Exact Mass383.99
IUPAC Name(4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1CCC(COc2ccc(F)cn2)C1
InChIInChI=1S/C15H14BrFN2O2S/c16-11-5-13(22-9-11)15(20)19-4-3-10(7-19)8-21-14-2-1-12(17)6-18-14/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyDPUDAMMECURXMG-UHFFFAOYSA-N
XLogP3.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone (CID 154831269) is (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone is O=C(c1cc(Br)cs1)N1CCC(COc2ccc(F)cn2)C1.
What is the InChIKey of (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone?
The InChIKey is DPUDAMMECURXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2S/c16-11-5-13(22-9-11)15(20)19-4-3-10(7-19)8-21-14-2-1-12(17)6-18-14/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone?
(4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone has a molecular weight of 385.26 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154831269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).