8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C28H26ClFN6O — CID 146529775

About 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146529775) has the molecular formula C28H26ClFN6O and a molecular weight of 517.01 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146529775
• Molecular Formula: C28H26ClFN6O
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.18
• IUPAC Name: 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(Cl)cn1
• InChI: InChI=1S/C28H26ClFN6O/c1-17-16-36(28(19-4-7-21(30)8-5-19)23-10-6-20(29)14-32-23)18(2)15-35(17)25-12-26(37)34(3)24-11-9-22(13-31)33-27(24)25/h4-12,14,17-18,28H,15-16H2,1-3H3/t17-,18+,28?/m0/s1
• InChIKey: DBSSDSJOFBCNDV-UWSFRVEYSA-N
• XLogP: 4.68
• TPSA: 78.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146529775) is 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(Cl)cn1.

What is the InChIKey of 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is DBSSDSJOFBCNDV-UWSFRVEYSA-N. The full InChI is InChI=1S/C28H26ClFN6O/c1-17-16-36(28(19-4-7-21(30)8-5-19)23-10-6-20(29)14-32-23)18(2)15-35(17)25-12-26(37)34(3)24-11-9-22(13-31)33-27(24)25/h4-12,14,17-18,28H,15-16H2,1-3H3/t17-,18+,28?/m0/s1.

What are the key properties of 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 517.01 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5R)-4-[(5-chloro-2-pyridinyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146529775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).