[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate

C31H26F4N4O4 — CID 155424133

About [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate

[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate (PubChem CID 155424133) has the molecular formula C31H26F4N4O4 and a molecular weight of 594.57 g/mol. Its IUPAC name is [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate
• PubChem CID: 155424133
• Molecular Formula: C31H26F4N4O4
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.19
• IUPAC Name: [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate
• SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(COC(C)=O)nn(-c3ccccc3)c21
• InChI: InChI=1S/C31H26F4N4O4/c1-3-38-29-26(24(17-43-18(2)40)37-39(29)23-10-5-4-6-11-23)25(19-12-14-22(32)15-13-19)27(30(38)42)36-28(41)20-8-7-9-21(16-20)31(33,34)35/h4-16,25,27H,3,17H2,1-2H3,(H,36,41)/t25-,27?/m0/s1
• InChIKey: OZDLITPXUDZLHL-PVCWFJFTSA-N
• XLogP: 5.39
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate?

The IUPAC name of [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate (CID 155424133) is [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate.

What is the SMILES notation for [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate?

The canonical SMILES for [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(COC(C)=O)nn(-c3ccccc3)c21.

What is the InChIKey of [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate?

The InChIKey is OZDLITPXUDZLHL-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H26F4N4O4/c1-3-38-29-26(24(17-43-18(2)40)37-39(29)23-10-5-4-6-11-23)25(19-12-14-22(32)15-13-19)27(30(38)42)36-28(41)20-8-7-9-21(16-20)31(33,34)35/h4-16,25,27H,3,17H2,1-2H3,(H,36,41)/t25-,27?/m0/s1.

What are the key properties of [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate?

[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate has a molecular weight of 594.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate is sourced from PubChem (CID 155424133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).