[4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate

C36H36F2N6O5 — CID 118051099

IUPAC[4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(OC(=O)c4ccc(-c5nc(C6CCC(=O)CC6)cnc5N)c(C)c4F)CC3)cnc2N)cc1F
InChIInChI=1S/C36H36F2N6O5/c1-18-24(32-34(40)42-17-29(44-32)19-3-8-22(45)9-4-19)13-14-26(30(18)38)36(47)49-23-10-5-20(6-11-23)28-16-41-33(39)31(43-28)21-7-12-25(27(37)15-21)35(46)48-2/h7,12-17,19-20,23H,3-6,8-11H2,1-2H3,(H2,39,41)(H2,40,42)
InChIKeyBAKQYVMBJRMBDJ-UHFFFAOYSA-N
MW670.72 g/mol
LogP6.25
Rot. Bonds7

About [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate

[4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate (PubChem CID 118051099) has the molecular formula C36H36F2N6O5 and a molecular weight of 670.72 g/mol. Its IUPAC name is [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name[4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate
PubChem CID118051099
Molecular FormulaC36H36F2N6O5
Molecular Weight670.72 g/mol
Exact Mass670.27
IUPAC Name[4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(OC(=O)c4ccc(-c5nc(C6CCC(=O)CC6)cnc5N)c(C)c4F)CC3)cnc2N)cc1F
InChIInChI=1S/C36H36F2N6O5/c1-18-24(32-34(40)42-17-29(44-32)19-3-8-22(45)9-4-19)13-14-26(30(18)38)36(47)49-23-10-5-20(6-11-23)28-16-41-33(39)31(43-28)21-7-12-25(27(37)15-21)35(46)48-2/h7,12-17,19-20,23H,3-6,8-11H2,1-2H3,(H2,39,41)(H2,40,42)
InChIKeyBAKQYVMBJRMBDJ-UHFFFAOYSA-N
XLogP6.25
TPSA173.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate?
The IUPAC name of [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate (CID 118051099) is [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate.
What is the SMILES notation for [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate?
The canonical SMILES for [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate is COC(=O)c1ccc(-c2nc(C3CCC(OC(=O)c4ccc(-c5nc(C6CCC(=O)CC6)cnc5N)c(C)c4F)CC3)cnc2N)cc1F.
What is the InChIKey of [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate?
The InChIKey is BAKQYVMBJRMBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O5/c1-18-24(32-34(40)42-17-29(44-32)19-3-8-22(45)9-4-19)13-14-26(30(18)38)36(47)49-23-10-5-20(6-11-23)28-16-41-33(39)31(43-28)21-7-12-25(27(37)15-21)35(46)48-2/h7,12-17,19-20,23H,3-6,8-11H2,1-2H3,(H2,39,41)(H2,40,42).
What are the key properties of [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate?
[4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate has a molecular weight of 670.72 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 118051099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).