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

C22H23FN4O3 — CID 118046741

IUPAC4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCOCCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C22H23FN4O3/c1-30-10-9-16-12-25-21(24)20(26-16)15-7-8-17(18(23)11-15)22(29)27-19(13-28)14-5-3-2-4-6-14/h2-8,11-12,19,28H,9-10,13H2,1H3,(H2,24,25)(H,27,29)/t19-/m1/s1
InChIKeyNGMPFKQGDMFVIU-LJQANCHMSA-N
MW410.45 g/mol
LogP2.52
Rot. Bonds8

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

4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118046741) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118046741
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCOCCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C22H23FN4O3/c1-30-10-9-16-12-25-21(24)20(26-16)15-7-8-17(18(23)11-15)22(29)27-19(13-28)14-5-3-2-4-6-14/h2-8,11-12,19,28H,9-10,13H2,1H3,(H2,24,25)(H,27,29)/t19-/m1/s1
InChIKeyNGMPFKQGDMFVIU-LJQANCHMSA-N
XLogP2.52
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.52
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-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118046741) is 4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is COCCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1.
What is the InChIKey of 4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is NGMPFKQGDMFVIU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-30-10-9-16-12-25-21(24)20(26-16)15-7-8-17(18(23)11-15)22(29)27-19(13-28)14-5-3-2-4-6-14/h2-8,11-12,19,28H,9-10,13H2,1H3,(H2,24,25)(H,27,29)/t19-/m1/s1.
What are the key properties of 4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 410.45 g/mol, XLogP of 2.52, 8 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-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118046741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).