4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C28H23ClFN7O — CID 153472746

About 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 153472746) has the molecular formula C28H23ClFN7O and a molecular weight of 527.99 g/mol. Its IUPAC name is 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 153472746
• Molecular Formula: C28H23ClFN7O
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.16
• IUPAC Name: 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3cccc(Cl)c3)c3ccc(F)cn3)[C@H](C)C1)c(C#N)c(=O)n2C
• InChI: InChI=1S/C28H23ClFN7O/c1-17-16-36(27-21(14-31)28(38)35(3)23-9-10-24(32-2)34-25(23)27)11-12-37(17)26(18-5-4-6-19(29)13-18)22-8-7-20(30)15-33-22/h4-10,13,15,17,26H,11-12,16H2,1,3H3/t17-,26?/m1/s1
• InChIKey: WTSXNRFHPHYNNE-SIHBAMTISA-N
• XLogP: 4.84
• TPSA: 82.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.99
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 153472746) is 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3cccc(Cl)c3)c3ccc(F)cn3)[C@H](C)C1)c(C#N)c(=O)n2C.

What is the InChIKey of 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is WTSXNRFHPHYNNE-SIHBAMTISA-N. The full InChI is InChI=1S/C28H23ClFN7O/c1-17-16-36(27-21(14-31)28(38)35(3)23-9-10-24(32-2)34-25(23)27)11-12-37(17)26(18-5-4-6-19(29)13-18)22-8-7-20(30)15-33-22/h4-10,13,15,17,26H,11-12,16H2,1,3H3/t17-,26?/m1/s1.

What are the key properties of 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 527.99 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 153472746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).