1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone

C20H18BrFN2O2 — CID 134372225

IUPAC1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone
SMILESCC(C)(F)c1nc(Oc2ccc(Br)cc2)ccc1C(=O)CC1C=CN=C1
InChIInChI=1S/C20H18BrFN2O2/c1-20(2,22)19-16(17(25)11-13-9-10-23-12-13)7-8-18(24-19)26-15-5-3-14(21)4-6-15/h3-10,12-13H,11H2,1-2H3
InChIKeyRCXZWVWKVDQOJX-UHFFFAOYSA-N
MW417.28 g/mol
LogP5.63
Rot. Bonds6

About 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone

1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone (PubChem CID 134372225) has the molecular formula C20H18BrFN2O2 and a molecular weight of 417.28 g/mol. Its IUPAC name is 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone
PubChem CID134372225
Molecular FormulaC20H18BrFN2O2
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Name1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone
SMILESCC(C)(F)c1nc(Oc2ccc(Br)cc2)ccc1C(=O)CC1C=CN=C1
InChIInChI=1S/C20H18BrFN2O2/c1-20(2,22)19-16(17(25)11-13-9-10-23-12-13)7-8-18(24-19)26-15-5-3-14(21)4-6-15/h3-10,12-13H,11H2,1-2H3
InChIKeyRCXZWVWKVDQOJX-UHFFFAOYSA-N
XLogP5.63
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.28
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone with MolForge

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Related Compounds

{6-[6-(Allyl-methyl-amino)-hexyloxy]-pyridin-3-yl}-(4-bromo-phenyl)-methanone; fumarate
CID 10862930
(4-bromophenyl)-[6-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-pyridinyl]methanone
CID 44427932
(4-Bromo-2-fluorophenyl)-(6-methoxy-3-pyridinyl)methanone
CID 57550810
1-[6-(4-Fluorophenoxy)-3-pyridinyl]-2,2-dimethylpropan-1-one
CID 57658092
3-(4-Bromo-2-fluoro-phenyl)-1-(6-methoxy-pyridin-3-yl)-hexan-1-one
CID 66666419
3-(4-Bromo-2-fluoro-phenyl)-3-cyclopentyl-1-(6-methoxy-pyridin-3-yl)-propan-1-one
CID 66668551
3-(4-Bromo-phenyl)-3-(2-fluoro-phenyl)-1-(6-methoxy-pyridin-3-yl)-propan-1-one
CID 66669254
3-(4-Bromo-phenyl)-7,7,7-trifluoro-1-(6-methoxy-pyridin-3-yl)-heptan-1-one
CID 67015533
6-(4-Bromo-2-fluoro-phenoxy)-2-methyl-pyridine-3-carbaldehyde
CID 86611529
1-[2-(4-Bromo-2-fluorophenoxy)-6-(3,5-difluorophenyl)-4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 88265629
(E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 118173237
(Z)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 118173239

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone (CID 134372225) is 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone is CC(C)(F)c1nc(Oc2ccc(Br)cc2)ccc1C(=O)CC1C=CN=C1.
What is the InChIKey of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone?
The InChIKey is RCXZWVWKVDQOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2/c1-20(2,22)19-16(17(25)11-13-9-10-23-12-13)7-8-18(24-19)26-15-5-3-14(21)4-6-15/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone?
1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone has a molecular weight of 417.28 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-2-(3H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 134372225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).