tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate

C22H25Cl2FN4O2 — CID 146225682

IUPACtert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate
SMILES[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C22H25Cl2FN4O2/c1-13-12-28(21(30)31-22(2,3)4)9-10-29(13)20(26)15-11-16(23)18(27-19(15)24)14-7-5-6-8-17(14)25/h5-8,11,13,26H,9-10,12H2,1-4H3/b26-20-
InChIKeyBILPGAXGPMYOPY-QOMWVZHYSA-N
MW467.37 g/mol
LogP5.46
Rot. Bonds2

About tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 146225682) has the molecular formula C22H25Cl2FN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate
PubChem CID146225682
Molecular FormulaC22H25Cl2FN4O2
Molecular Weight467.37 g/mol
Exact Mass466.13
IUPAC Nametert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate
SMILES[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C22H25Cl2FN4O2/c1-13-12-28(21(30)31-22(2,3)4)9-10-29(13)20(26)15-11-16(23)18(27-19(15)24)14-7-5-6-8-17(14)25/h5-8,11,13,26H,9-10,12H2,1-4H3/b26-20-
InChIKeyBILPGAXGPMYOPY-QOMWVZHYSA-N
XLogP5.46
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate (CID 146225682) is tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate is [H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is BILPGAXGPMYOPY-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H25Cl2FN4O2/c1-13-12-28(21(30)31-22(2,3)4)9-10-29(13)20(26)15-11-16(23)18(27-19(15)24)14-7-5-6-8-17(14)25/h5-8,11,13,26H,9-10,12H2,1-4H3/b26-20-.
What are the key properties of tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 467.37 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146225682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).