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

C21H19ClFN5O — CID 150315537

IUPAC6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3cccc(F)c3)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H19ClFN5O/c1-26-17-5-6-18(22)25-19(17)20(16(12-24)21(26)29)28-9-7-27(8-10-28)13-14-3-2-4-15(23)11-14/h2-6,11H,7-10,13H2,1H3
InChIKeyGMNLOQGRLJDKJS-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.92
Rot. Bonds3

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

6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 150315537) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is 6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID150315537
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC Name6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3cccc(F)c3)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H19ClFN5O/c1-26-17-5-6-18(22)25-19(17)20(16(12-24)21(26)29)28-9-7-27(8-10-28)13-14-3-2-4-15(23)11-14/h2-6,11H,7-10,13H2,1H3
InChIKeyGMNLOQGRLJDKJS-UHFFFAOYSA-N
XLogP2.92
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.92
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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Related Compounds

8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466104
8-[(2S,5R)-4-[(2-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466195
8-[(2S,5R)-4-[Bis(4-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
CID 146466537
8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466595
8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529410
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466515
US11866430, Example 217
CID 151840465
US11866430, Example 344
CID 149620524
US11866430, Example 281
CID 149840103
US11866430, Example 291
CID 149841557
US11866430, Example 289
CID 149908153
US11866430, Example 324
CID 150138084

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 150315537) is 6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cn1c(=O)c(C#N)c(N2CCN(Cc3cccc(F)c3)CC2)c2nc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is GMNLOQGRLJDKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c1-26-17-5-6-18(22)25-19(17)20(16(12-24)21(26)29)28-9-7-27(8-10-28)13-14-3-2-4-15(23)11-14/h2-6,11H,7-10,13H2,1H3.
What are the key properties of 6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 411.87 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 150315537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).