(2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid

C19H19Cl2FN4O2 — CID 146225657

IUPAC(2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILES[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1C[C@@H](C)N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H19Cl2FN4O2/c1-10-9-26(19(27)28)11(2)8-25(10)18(23)13-7-14(20)16(24-17(13)21)12-5-3-4-6-15(12)22/h3-7,10-11,23H,8-9H2,1-2H3,(H,27,28)/b23-18-/t10-,11+/m0/s1
InChIKeyLCENONOGYSEWQV-HVMHWFRRSA-N
MW425.29 g/mol
LogP4.59
Rot. Bonds2

About (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146225657) has the molecular formula C19H19Cl2FN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146225657
Molecular FormulaC19H19Cl2FN4O2
Molecular Weight425.29 g/mol
Exact Mass424.09
IUPAC Name(2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILES[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1C[C@@H](C)N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H19Cl2FN4O2/c1-10-9-26(19(27)28)11(2)8-25(10)18(23)13-7-14(20)16(24-17(13)21)12-5-3-4-6-15(12)22/h3-7,10-11,23H,8-9H2,1-2H3,(H,27,28)/b23-18-/t10-,11+/m0/s1
InChIKeyLCENONOGYSEWQV-HVMHWFRRSA-N
XLogP4.59
TPSA80.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146225657) is (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid is [H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1C[C@@H](C)N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is LCENONOGYSEWQV-HVMHWFRRSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O2/c1-10-9-26(19(27)28)11(2)8-25(10)18(23)13-7-14(20)16(24-17(13)21)12-5-3-4-6-15(12)22/h3-7,10-11,23H,8-9H2,1-2H3,(H,27,28)/b23-18-/t10-,11+/m0/s1.
What are the key properties of (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 425.29 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146225657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).