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

C23H20F2N6O2 — CID 118045949

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

4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (PubChem CID 118045949) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
• PubChem CID: 118045949
• Molecular Formula: C23H20F2N6O2
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.16
• IUPAC Name: 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
• SMILES: Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(F)c4)c(F)c3)n2)cn1
• InChI: InChI=1S/C23H20F2N6O2/c1-31-11-15(9-28-31)19-10-27-22(26)21(29-19)14-5-6-17(18(25)8-14)23(33)30-20(12-32)13-3-2-4-16(24)7-13/h2-11,20,32H,12H2,1H3,(H2,26,27)(H,30,33)/t20-/m1/s1
• InChIKey: ALXPILBUMKAHPK-HXUWFJFHSA-N
• XLogP: 2.87
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?

The IUPAC name of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (CID 118045949) is 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.

What is the SMILES notation for 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?

The canonical SMILES for 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(F)c4)c(F)c3)n2)cn1.

What is the InChIKey of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?

The InChIKey is ALXPILBUMKAHPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-31-11-15(9-28-31)19-10-27-22(26)21(29-19)14-5-6-17(18(25)8-14)23(33)30-20(12-32)13-3-2-4-16(24)7-13/h2-11,20,32H,12H2,1H3,(H2,26,27)(H,30,33)/t20-/m1/s1.

What are the key properties of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?

4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 450.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118045949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).