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

C21H20BrFN2O2 — CID 142308633

IUPAC1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one
SMILESCC(C)(F)c1nc(Oc2ccc(Br)cc2)ccc1C(=O)CCC1C=CN=C1
InChIInChI=1S/C21H20BrFN2O2/c1-21(2,23)20-17(18(26)9-3-14-11-12-24-13-14)8-10-19(25-20)27-16-6-4-15(22)5-7-16/h4-8,10-14H,3,9H2,1-2H3
InChIKeyBMDYISOMLXPJSG-UHFFFAOYSA-N
MW431.31 g/mol
LogP6.02
Rot. Bonds7

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

1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one (PubChem CID 142308633) has the molecular formula C21H20BrFN2O2 and a molecular weight of 431.31 g/mol. Its IUPAC name is 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one
PubChem CID142308633
Molecular FormulaC21H20BrFN2O2
Molecular Weight431.31 g/mol
Exact Mass430.07
IUPAC Name1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one
SMILESCC(C)(F)c1nc(Oc2ccc(Br)cc2)ccc1C(=O)CCC1C=CN=C1
InChIInChI=1S/C21H20BrFN2O2/c1-21(2,23)20-17(18(26)9-3-14-11-12-24-13-14)8-10-19(25-20)27-16-6-4-15(22)5-7-16/h4-8,10-14H,3,9H2,1-2H3
InChIKeyBMDYISOMLXPJSG-UHFFFAOYSA-N
XLogP6.02
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-(4-bromophenoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 155284044
2-chloro-1-[2-(trifluoromethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]ethanone
CID 153312523
2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone
CID 134396555
methyl 6-(4-bromophenoxy)-5-(1,1-difluoroethyl)pyridine-2-carboxylate
CID 178091135
1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole
CID 159660802
magnesium;carbanide;6-(4-chlorophenoxy)-N-methoxy-N-methyl-2-(trifluoromethyl)pyridine-3-carboxamide;1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]ethanone;bromide
CID 159888705
2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone
CID 91871566
6-[4-(1,3-dioxolan-2-yl)phenoxy]-N-methoxy-N-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
CID 146343610
1-(4-bromo-2-methoxyphenyl)-3-cyclopropylpropan-1-one
CID 114978342
N-(2-amino-2-methylpropyl)-6-(4-bromophenoxy)pyridine-3-carboxamide;dihydrochloride
CID 119625868
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
N'-[2-(4-bromophenoxy)acetyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carbohydrazide
CID 78852321

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one?
The IUPAC name of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one (CID 142308633) is 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one.
What is the SMILES notation for 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one?
The canonical SMILES for 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one is CC(C)(F)c1nc(Oc2ccc(Br)cc2)ccc1C(=O)CCC1C=CN=C1.
What is the InChIKey of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one?
The InChIKey is BMDYISOMLXPJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O2/c1-21(2,23)20-17(18(26)9-3-14-11-12-24-13-14)8-10-19(25-20)27-16-6-4-15(22)5-7-16/h4-8,10-14H,3,9H2,1-2H3.
What are the key properties of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one?
1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one has a molecular weight of 431.31 g/mol, XLogP of 6.02, 7 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]-3-(3H-pyrrol-3-yl)propan-1-one is sourced from PubChem (CID 142308633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).