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

C28H26F2N6O — CID 153115363

IUPAC4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3cccc(F)n3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C28H26F2N6O/c1-17-16-36(28(19-8-10-20(29)11-9-19)21-6-5-7-24(30)32-21)18(2)15-35(17)23-14-26(37)34(4)22-12-13-25(31-3)33-27(22)23/h5-14,17-18,28H,15-16H2,1-2,4H3/t17-,18+,28?/m0/s1
InChIKeyVTTQXMNEAUJQJT-UWSFRVEYSA-N
MW500.55 g/mol
LogP4.85
Rot. Bonds4

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

4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153115363) has the molecular formula C28H26F2N6O and a molecular weight of 500.55 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID153115363
Molecular FormulaC28H26F2N6O
Molecular Weight500.55 g/mol
Exact Mass500.21
IUPAC Name4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3cccc(F)n3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C28H26F2N6O/c1-17-16-36(28(19-8-10-20(29)11-9-19)21-6-5-7-24(30)32-21)18(2)15-35(17)23-14-26(37)34(4)22-12-13-25(31-3)33-27(22)23/h5-14,17-18,28H,15-16H2,1-2,4H3/t17-,18+,28?/m0/s1
InChIKeyVTTQXMNEAUJQJT-UWSFRVEYSA-N
XLogP4.85
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153115363) is 4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3cccc(F)n3)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is VTTQXMNEAUJQJT-UWSFRVEYSA-N. The full InChI is InChI=1S/C28H26F2N6O/c1-17-16-36(28(19-8-10-20(29)11-9-19)21-6-5-7-24(30)32-21)18(2)15-35(17)23-14-26(37)34(4)22-12-13-25(31-3)33-27(22)23/h5-14,17-18,28H,15-16H2,1-2,4H3/t17-,18+,28?/m0/s1.
What are the key properties of 4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 500.55 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153115363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).