6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one

C33H24ClF3N6O2S — CID 118959940

About 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one

6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one (PubChem CID 118959940) has the molecular formula C33H24ClF3N6O2S and a molecular weight of 661.11 g/mol. Its IUPAC name is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one
• PubChem CID: 118959940
• Molecular Formula: C33H24ClF3N6O2S
• Molecular Weight: 661.11 g/mol
• Exact Mass: 660.13
• IUPAC Name: 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one
• SMILES: O=C(c1ccccc1C(F)(F)F)n1nc(-c2ccc(-c3ccccc3)c(=O)n2CCc2cnccn2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C33H24ClF3N6O2S/c34-29-13-10-23(46-29)20-40-30-18-27(41-43(30)32(45)25-8-4-5-9-26(25)33(35,36)37)28-12-11-24(21-6-2-1-3-7-21)31(44)42(28)17-14-22-19-38-15-16-39-22/h1-13,15-16,18-19,40H,14,17,20H2
• InChIKey: AZWXOYWZCUOJFB-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.11
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one?

The IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one (CID 118959940) is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one.

What is the SMILES notation for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one?

The canonical SMILES for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one is O=C(c1ccccc1C(F)(F)F)n1nc(-c2ccc(-c3ccccc3)c(=O)n2CCc2cnccn2)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one?

The InChIKey is AZWXOYWZCUOJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF3N6O2S/c34-29-13-10-23(46-29)20-40-30-18-27(41-43(30)32(45)25-8-4-5-9-26(25)33(35,36)37)28-12-11-24(21-6-2-1-3-7-21)31(44)42(28)17-14-22-19-38-15-16-39-22/h1-13,15-16,18-19,40H,14,17,20H2.

What are the key properties of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one?

6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one has a molecular weight of 661.11 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-phenyl-1-(2-pyrazin-2-ylethyl)pyridin-2-one is sourced from PubChem (CID 118959940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).