4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C30H30F2N6O — CID 153472369

About 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153472369) has the molecular formula C30H30F2N6O and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 153472369
• Molecular Formula: C30H30F2N6O
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(c3cccc(F)c3)c3ccc(F)cn3)C[C@@H]1CC)cc(=O)n2C
• InChI: InChI=1S/C30H30F2N6O/c1-5-22-18-38(30(19-8-7-9-20(31)14-19)24-11-10-21(32)16-34-24)23(6-2)17-37(22)26-15-28(39)36(4)25-12-13-27(33-3)35-29(25)26/h7-16,22-23,30H,5-6,17-18H2,1-2,4H3/t22-,23+,30?/m0/s1
• InChIKey: MHGGJWMCDXHSIG-RRSSYJFLSA-N
• XLogP: 5.63
• TPSA: 58.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153472369) is 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

What is the SMILES notation for 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The canonical SMILES for 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(c3cccc(F)c3)c3ccc(F)cn3)C[C@@H]1CC)cc(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The InChIKey is MHGGJWMCDXHSIG-RRSSYJFLSA-N. The full InChI is InChI=1S/C30H30F2N6O/c1-5-22-18-38(30(19-8-7-9-20(31)14-19)24-11-10-21(32)16-34-24)23(6-2)17-37(22)26-15-28(39)36(4)25-12-13-27(33-3)35-29(25)26/h7-16,22-23,30H,5-6,17-18H2,1-2,4H3/t22-,23+,30?/m0/s1.

What are the key properties of 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 528.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153472369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).