4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C23H25FN4O3 — CID 118046332

IUPAC4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCCOCCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C23H25FN4O3/c1-2-31-11-10-17-13-26-22(25)21(27-17)16-8-9-18(19(24)12-16)23(30)28-20(14-29)15-6-4-3-5-7-15/h3-9,12-13,20,29H,2,10-11,14H2,1H3,(H2,25,26)(H,28,30)/t20-/m1/s1
InChIKeyKYBZFROMIOLAFI-HXUWFJFHSA-N
MW424.48 g/mol
LogP2.91
Rot. Bonds9

About 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118046332) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118046332
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCCOCCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C23H25FN4O3/c1-2-31-11-10-17-13-26-22(25)21(27-17)16-8-9-18(19(24)12-16)23(30)28-20(14-29)15-6-4-3-5-7-15/h3-9,12-13,20,29H,2,10-11,14H2,1H3,(H2,25,26)(H,28,30)/t20-/m1/s1
InChIKeyKYBZFROMIOLAFI-HXUWFJFHSA-N
XLogP2.91
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118046332) is 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is CCOCCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1.
What is the InChIKey of 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is KYBZFROMIOLAFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-2-31-11-10-17-13-26-22(25)21(27-17)16-8-9-18(19(24)12-16)23(30)28-20(14-29)15-6-4-3-5-7-15/h3-9,12-13,20,29H,2,10-11,14H2,1H3,(H2,25,26)(H,28,30)/t20-/m1/s1.
What are the key properties of 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 424.48 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118046332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).