2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide

C25H23FN4O3 — CID 135138289

About 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide

2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide (PubChem CID 135138289) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
• PubChem CID: 135138289
• Molecular Formula: C25H23FN4O3
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.18
• IUPAC Name: 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
• SMILES: O=C(N[C@@H](CO)Cc1ccccn1)c1cccc(CO)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C25H23FN4O3/c26-18-9-7-16(8-10-18)22-13-23(30-29-22)24-17(14-31)4-3-6-21(24)25(33)28-20(15-32)12-19-5-1-2-11-27-19/h1-11,13,20,31-32H,12,14-15H2,(H,28,33)(H,29,30)/t20-/m1/s1
• InChIKey: AYLCCFVPLCDMKL-HXUWFJFHSA-N
• XLogP: 3.10
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide (CID 135138289) is 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide.

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

The canonical SMILES for 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide is O=C(N[C@@H](CO)Cc1ccccn1)c1cccc(CO)c1-c1cc(-c2ccc(F)cc2)n[nH]1.

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

The InChIKey is AYLCCFVPLCDMKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-18-9-7-16(8-10-18)22-13-23(30-29-22)24-17(14-31)4-3-6-21(24)25(33)28-20(15-32)12-19-5-1-2-11-27-19/h1-11,13,20,31-32H,12,14-15H2,(H,28,33)(H,29,30)/t20-/m1/s1.

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

2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide has a molecular weight of 446.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 135138289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).