6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C22H21BrFN5O — CID 150248431

IUPAC6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCC(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(Br)nc23)CC1
InChIInChI=1S/C22H21BrFN5O/c1-14(15-3-5-16(24)6-4-15)28-9-11-29(12-10-28)21-17(13-25)22(30)27(2)18-7-8-19(23)26-20(18)21/h3-8,14H,9-12H2,1-2H3
InChIKeyFZADIIVBKLCBCO-UHFFFAOYSA-N
MW470.35 g/mol
LogP3.59
Rot. Bonds3

About 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 150248431) has the molecular formula C22H21BrFN5O and a molecular weight of 470.35 g/mol. Its IUPAC name is 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID150248431
Molecular FormulaC22H21BrFN5O
Molecular Weight470.35 g/mol
Exact Mass469.09
IUPAC Name6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCC(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(Br)nc23)CC1
InChIInChI=1S/C22H21BrFN5O/c1-14(15-3-5-16(24)6-4-15)28-9-11-29(12-10-28)21-17(13-25)22(30)27(2)18-7-8-19(23)26-20(18)21/h3-8,14H,9-12H2,1-2H3
InChIKeyFZADIIVBKLCBCO-UHFFFAOYSA-N
XLogP3.59
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 150248431) is 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is CC(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(Br)nc23)CC1.
What is the InChIKey of 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is FZADIIVBKLCBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN5O/c1-14(15-3-5-16(24)6-4-15)28-9-11-29(12-10-28)21-17(13-25)22(30)27(2)18-7-8-19(23)26-20(18)21/h3-8,14H,9-12H2,1-2H3.
What are the key properties of 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 470.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 150248431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).