ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate

C19H19BrFN3O3 — CID 55718432

IUPACethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3cc(F)cc(Br)c3)CC2)nc1
InChIInChI=1S/C19H19BrFN3O3/c1-2-27-19(26)13-3-4-17(22-12-13)23-5-7-24(8-6-23)18(25)14-9-15(20)11-16(21)10-14/h3-4,9-12H,2,5-8H2,1H3
InChIKeyWTWVXPKHMNTOLT-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.12
Rot. Bonds4

About ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 55718432) has the molecular formula C19H19BrFN3O3 and a molecular weight of 436.28 g/mol. Its IUPAC name is ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID55718432
Molecular FormulaC19H19BrFN3O3
Molecular Weight436.28 g/mol
Exact Mass435.06
IUPAC Nameethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3cc(F)cc(Br)c3)CC2)nc1
InChIInChI=1S/C19H19BrFN3O3/c1-2-27-19(26)13-3-4-17(22-12-13)23-5-7-24(8-6-23)18(25)14-9-15(20)11-16(21)10-14/h3-4,9-12H,2,5-8H2,1H3
InChIKeyWTWVXPKHMNTOLT-UHFFFAOYSA-N
XLogP3.12
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
ethyl 6-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55599590
ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38784073
ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360400
ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55578396
ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 154869647
ethyl 6-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55651011
ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55912878
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 55718432) is ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)c3cc(F)cc(Br)c3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is WTWVXPKHMNTOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O3/c1-2-27-19(26)13-3-4-17(22-12-13)23-5-7-24(8-6-23)18(25)14-9-15(20)11-16(21)10-14/h3-4,9-12H,2,5-8H2,1H3.
What are the key properties of ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 436.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 55718432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).