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

C21H21FN4O3 — CID 118045210

IUPAC4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1ncc(CCO)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1
InChIInChI=1S/C21H21FN4O3/c22-17-10-14(19-20(23)24-11-15(25-19)8-9-27)6-7-16(17)21(29)26-18(12-28)13-4-2-1-3-5-13/h1-7,10-11,18,27-28H,8-9,12H2,(H2,23,24)(H,26,29)/t18-/m1/s1
InChIKeyJJVLLKKKGYIZHF-GOSISDBHSA-N
MW396.42 g/mol
LogP1.86
Rot. Bonds7

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

4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118045210) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118045210
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1ncc(CCO)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1
InChIInChI=1S/C21H21FN4O3/c22-17-10-14(19-20(23)24-11-15(25-19)8-9-27)6-7-16(17)21(29)26-18(12-28)13-4-2-1-3-5-13/h1-7,10-11,18,27-28H,8-9,12H2,(H2,23,24)(H,26,29)/t18-/m1/s1
InChIKeyJJVLLKKKGYIZHF-GOSISDBHSA-N
XLogP1.86
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118045210) is 4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Nc1ncc(CCO)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is JJVLLKKKGYIZHF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN4O3/c22-17-10-14(19-20(23)24-11-15(25-19)8-9-27)6-7-16(17)21(29)26-18(12-28)13-4-2-1-3-5-13/h1-7,10-11,18,27-28H,8-9,12H2,(H2,23,24)(H,26,29)/t18-/m1/s1.
What are the key properties of 4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 396.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118045210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).