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

C25H20F4N4O3 — CID 135138442

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

2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 135138442) has the molecular formula C25H20F4N4O3 and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 135138442
• Molecular Formula: C25H20F4N4O3
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-(trifluoromethoxy)benzamide
• SMILES: O=C(N[C@@H](CO)Cc1ccccn1)c1cccc(OC(F)(F)F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C25H20F4N4O3/c26-16-9-7-15(8-10-16)20-13-21(33-32-20)23-19(5-3-6-22(23)36-25(27,28)29)24(35)31-18(14-34)12-17-4-1-2-11-30-17/h1-11,13,18,34H,12,14H2,(H,31,35)(H,32,33)/t18-/m1/s1
• InChIKey: JBNGARQYMJTDOL-GOSISDBHSA-N
• XLogP: 4.51
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-(trifluoromethoxy)benzamide (CID 135138442) is 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-(trifluoromethoxy)benzamide.

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

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

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

The InChIKey is JBNGARQYMJTDOL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H20F4N4O3/c26-16-9-7-15(8-10-16)20-13-21(33-32-20)23-19(5-3-6-22(23)36-25(27,28)29)24(35)31-18(14-34)12-17-4-1-2-11-30-17/h1-11,13,18,34H,12,14H2,(H,31,35)(H,32,33)/t18-/m1/s1.

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

2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 500.45 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 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]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 135138442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).