5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide

C26H20ClF4N5O2 — CID 71238049

About 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide

5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide (PubChem CID 71238049) has the molecular formula C26H20ClF4N5O2 and a molecular weight of 545.92 g/mol. Its IUPAC name is 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide
• PubChem CID: 71238049
• Molecular Formula: C26H20ClF4N5O2
• Molecular Weight: 545.92 g/mol
• Exact Mass: 545.12
• IUPAC Name: 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide
• SMILES: CC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(F)cc2)nc1
• InChI: InChI=1S/C26H20ClF4N5O2/c1-15(16-6-11-21(32-14-16)24(37)33-19-9-7-18(28)8-10-19)25(38)35(2)23-13-22(26(29,30)31)34-36(23)20-5-3-4-17(27)12-20/h3-15H,1-2H3,(H,33,37)
• InChIKey: FHPSQGXYRQBGHI-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.92
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide?

The IUPAC name of 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide (CID 71238049) is 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide?

The canonical SMILES for 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide is CC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(F)cc2)nc1.

What is the InChIKey of 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide?

The InChIKey is FHPSQGXYRQBGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N5O2/c1-15(16-6-11-21(32-14-16)24(37)33-19-9-7-18(28)8-10-19)25(38)35(2)23-13-22(26(29,30)31)34-36(23)20-5-3-4-17(27)12-20/h3-15H,1-2H3,(H,33,37).

What are the key properties of 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide?

5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide has a molecular weight of 545.92 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 71238049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).