N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C28H25F3N4O2S — CID 155424417

About N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424417) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424417
• Molecular Formula: C28H25F3N4O2S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(C)s2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C28H25F3N4O2S/c1-4-34-26-22(17(3)33-35(26)20-11-6-5-7-12-20)23(21-14-13-16(2)38-21)24(27(34)37)32-25(36)18-9-8-10-19(15-18)28(29,30)31/h5-15,23-24H,4H2,1-3H3,(H,32,36)
• InChIKey: YNRFXXBTKHKBTE-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424417) is N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(C)s2)c2c(C)nn(-c3ccccc3)c21.

What is the InChIKey of N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is YNRFXXBTKHKBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c1-4-34-26-22(17(3)33-35(26)20-11-6-5-7-12-20)23(21-14-13-16(2)38-21)24(27(34)37)32-25(36)18-9-8-10-19(15-18)28(29,30)31/h5-15,23-24H,4H2,1-3H3,(H,32,36).

What are the key properties of N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 538.60 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).