4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C25H23BrF2N4O3 — CID 118045480

IUPAC4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C25H23BrF2N4O3/c26-16-7-15(8-17(27)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)28)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13/h3,6-11,13,22,33H,1-2,4-5,12H2,(H2,29,30)(H,32,35)/t22-/m1/s1
InChIKeyDFMVMOXWKVNQAI-JOCHJYFZSA-N
MW545.38 g/mol
LogP4.46
Rot. Bonds6

About 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045480) has the molecular formula C25H23BrF2N4O3 and a molecular weight of 545.38 g/mol. Its IUPAC name is 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045480
Molecular FormulaC25H23BrF2N4O3
Molecular Weight545.38 g/mol
Exact Mass544.09
IUPAC Name4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C25H23BrF2N4O3/c26-16-7-15(8-17(27)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)28)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13/h3,6-11,13,22,33H,1-2,4-5,12H2,(H2,29,30)(H,32,35)/t22-/m1/s1
InChIKeyDFMVMOXWKVNQAI-JOCHJYFZSA-N
XLogP4.46
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045480) is 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is DFMVMOXWKVNQAI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23BrF2N4O3/c26-16-7-15(8-17(27)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)28)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13/h3,6-11,13,22,33H,1-2,4-5,12H2,(H2,29,30)(H,32,35)/t22-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 545.38 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).