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

C27H26FN7O — CID 153472541

IUPAC4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-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)c3cnccn3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C27H26FN7O/c1-17-16-35(27(21-14-30-11-12-31-21)19-5-7-20(28)8-6-19)18(2)15-34(17)23-13-25(36)33(4)22-9-10-24(29-3)32-26(22)23/h5-14,17-18,27H,15-16H2,1-2,4H3/t17-,18+,27?/m0/s1
InChIKeyWSHRFTPQPPXUOF-RIGXQMBPSA-N
MW483.55 g/mol
LogP4.10
Rot. Bonds4

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

4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153472541) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID153472541
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-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)c3cnccn3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C27H26FN7O/c1-17-16-35(27(21-14-30-11-12-31-21)19-5-7-20(28)8-6-19)18(2)15-34(17)23-13-25(36)33(4)22-9-10-24(29-3)32-26(22)23/h5-14,17-18,27H,15-16H2,1-2,4H3/t17-,18+,27?/m0/s1
InChIKeyWSHRFTPQPPXUOF-RIGXQMBPSA-N
XLogP4.10
TPSA71.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153472541) is 4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-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)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-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)c3cnccn3)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is WSHRFTPQPPXUOF-RIGXQMBPSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-17-16-35(27(21-14-30-11-12-31-21)19-5-7-20(28)8-6-19)18(2)15-34(17)23-13-25(36)33(4)22-9-10-24(29-3)32-26(22)23/h5-14,17-18,27H,15-16H2,1-2,4H3/t17-,18+,27?/m0/s1.
What are the key properties of 4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 483.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153472541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).