3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one

C18H18BrFN2O — CID 51127731

IUPAC3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1ccc(Br)cc1F)N1CCCC1c1ccncc1
InChIInChI=1S/C18H18BrFN2O/c19-15-5-3-13(16(20)12-15)4-6-18(23)22-11-1-2-17(22)14-7-9-21-10-8-14/h3,5,7-10,12,17H,1-2,4,6,11H2
InChIKeyPHABCTDKJYFZJK-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.28
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one

3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 51127731) has the molecular formula C18H18BrFN2O and a molecular weight of 377.26 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
PubChem CID51127731
Molecular FormulaC18H18BrFN2O
Molecular Weight377.26 g/mol
Exact Mass376.06
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1ccc(Br)cc1F)N1CCCC1c1ccncc1
InChIInChI=1S/C18H18BrFN2O/c19-15-5-3-13(16(20)12-15)4-6-18(23)22-11-1-2-17(22)14-7-9-21-10-8-14/h3,5,7-10,12,17H,1-2,4,6,11H2
InChIKeyPHABCTDKJYFZJK-UHFFFAOYSA-N
XLogP4.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 47064102
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2-(2-chloro-6-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 42942672
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CID 94801020
2,4-difluoro-N-[3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]benzamide
CID 86920465
(3-bromophenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
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3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 51647210
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46698938
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one (CID 51127731) is 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one is O=C(CCc1ccc(Br)cc1F)N1CCCC1c1ccncc1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is PHABCTDKJYFZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O/c19-15-5-3-13(16(20)12-15)4-6-18(23)22-11-1-2-17(22)14-7-9-21-10-8-14/h3,5,7-10,12,17H,1-2,4,6,11H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 377.26 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 51127731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).