[4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone

C20H20BrN3O3 — CID 39402025

IUPAC[4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(c1cccnc1Oc1ccc(Br)cc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C20H20BrN3O3/c21-15-5-7-16(8-6-15)27-18-17(2-1-9-22-18)20(26)24-12-10-23(11-13-24)19(25)14-3-4-14/h1-2,5-9,14H,3-4,10-13H2
InChIKeyVDKPZLJIHOGFTK-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.33
Rot. Bonds4

About [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone

[4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 39402025) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID39402025
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name[4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(c1cccnc1Oc1ccc(Br)cc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C20H20BrN3O3/c21-15-5-7-16(8-6-15)27-18-17(2-1-9-22-18)20(26)24-12-10-23(11-13-24)19(25)14-3-4-14/h1-2,5-9,14H,3-4,10-13H2
InChIKeyVDKPZLJIHOGFTK-UHFFFAOYSA-N
XLogP3.33
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenoxy)-3-pyridinyl]-(4-methoxypiperidin-1-yl)methanone
CID 55687326
(3-aminopyrrolidin-1-yl)-[2-(4-bromophenoxy)-3-pyridinyl]methanone
CID 119482701
[2-(4-methylphenoxy)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 101054143
[4-[2-(2-bromo-4-fluorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55789308
(4-methylpiperazin-1-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 21019677
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-(4-bromophenoxy)pyridine-3-carboxamide
CID 56829403
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431
(4-methylsulfonylpiperazin-1-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 55519855
N-[1-(2-phenoxypyridine-3-carbonyl)piperidin-4-yl]benzamide
CID 2810680
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 71799453
[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone
CID 119417840
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 94283741

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone (CID 39402025) is [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone is O=C(c1cccnc1Oc1ccc(Br)cc1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is VDKPZLJIHOGFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c21-15-5-7-16(8-6-15)27-18-17(2-1-9-22-18)20(26)24-12-10-23(11-13-24)19(25)14-3-4-14/h1-2,5-9,14H,3-4,10-13H2.
What are the key properties of [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 430.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 39402025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).