1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde

C20H16BrClFN5O3 — CID 163918464

IUPAC1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
SMILESO=Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H16BrClFN5O3/c21-15-2-1-13(7-16(15)23)28-19(30)8-18(17(11-29)26-28)31-14-3-5-27(6-4-14)20-24-9-12(22)10-25-20/h1-2,7-11,14H,3-6H2
InChIKeyQYIRSZAKTIFLQQ-UHFFFAOYSA-N
MW508.74 g/mol
LogP3.44
Rot. Bonds5

About 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde

1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde (PubChem CID 163918464) has the molecular formula C20H16BrClFN5O3 and a molecular weight of 508.74 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
PubChem CID163918464
Molecular FormulaC20H16BrClFN5O3
Molecular Weight508.74 g/mol
Exact Mass507.01
IUPAC Name1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
SMILESO=Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H16BrClFN5O3/c21-15-2-1-13(7-16(15)23)28-19(30)8-18(17(11-29)26-28)31-14-3-5-27(6-4-14)20-24-9-12(22)10-25-20/h1-2,7-11,14H,3-6H2
InChIKeyQYIRSZAKTIFLQQ-UHFFFAOYSA-N
XLogP3.44
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde (CID 163918464) is 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde is O=Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde?
The InChIKey is QYIRSZAKTIFLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClFN5O3/c21-15-2-1-13(7-16(15)23)28-19(30)8-18(17(11-29)26-28)31-14-3-5-27(6-4-14)20-24-9-12(22)10-25-20/h1-2,7-11,14H,3-6H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde?
1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde has a molecular weight of 508.74 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde is sourced from PubChem (CID 163918464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).