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

C26H23F3N4O3 — CID 135138540

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

3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide (PubChem CID 135138540) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide
• PubChem CID: 135138540
• Molecular Formula: C26H23F3N4O3
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.17
• IUPAC Name: 3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide
• SMILES: COC[C@@H](O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1-c1[nH]nc(-c2ccc(F)cc2)c1F
• InChI: InChI=1S/C26H23F3N4O3/c1-36-14-21(34)20(13-17-5-2-3-12-30-17)31-26(35)18-6-4-7-19(28)22(18)25-23(29)24(32-33-25)15-8-10-16(27)11-9-15/h2-12,20-21,34H,13-14H2,1H3,(H,31,35)(H,32,33)/t20-,21-/m1/s1
• InChIKey: OYTKBFOCUVDZDM-NHCUHLMSSA-N
• XLogP: 3.90
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide (CID 135138540) is 3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide.

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

The canonical SMILES for 3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide is COC[C@@H](O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1-c1[nH]nc(-c2ccc(F)cc2)c1F.

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

The InChIKey is OYTKBFOCUVDZDM-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-36-14-21(34)20(13-17-5-2-3-12-30-17)31-26(35)18-6-4-7-19(28)22(18)25-23(29)24(32-33-25)15-8-10-16(27)11-9-15/h2-12,20-21,34H,13-14H2,1H3,(H,31,35)(H,32,33)/t20-,21-/m1/s1.

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

3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide has a molecular weight of 496.49 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide is sourced from PubChem (CID 135138540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).