3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

C23H20F3N5O2 — CID 135138561

About 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 135138561) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 135138561
• Molecular Formula: C23H20F3N5O2
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.16
• IUPAC Name: 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: O=C(N[C@H](Cn1cccn1)[C@@H](F)CO)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C23H20F3N5O2/c24-15-7-5-14(6-8-15)19-11-20(30-29-19)22-16(3-1-4-17(22)25)23(33)28-21(18(26)13-32)12-31-10-2-9-27-31/h1-11,18,21,32H,12-13H2,(H,28,33)(H,29,30)/t18-,21+/m0/s1
• InChIKey: WHYACFFUELJAFN-GHTZIAJQSA-N
• XLogP: 3.35
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The IUPAC name of 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 135138561) is 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

What is the SMILES notation for 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The canonical SMILES for 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is O=C(N[C@H](Cn1cccn1)[C@@H](F)CO)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1.

What is the InChIKey of 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The InChIKey is WHYACFFUELJAFN-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c24-15-7-5-14(6-8-15)19-11-20(30-29-19)22-16(3-1-4-17(22)25)23(33)28-21(18(26)13-32)12-31-10-2-9-27-31/h1-11,18,21,32H,12-13H2,(H,28,33)(H,29,30)/t18-,21+/m0/s1.

What are the key properties of 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 455.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 135138561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).