(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane

C32H31F7N4O2S2 — CID 167552694

About (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (PubChem CID 167552694) has the molecular formula C32H31F7N4O2S2 and a molecular weight of 700.75 g/mol. Its IUPAC name is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.

Molecular Properties

• Compound Name: (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
• PubChem CID: 167552694
• Molecular Formula: C32H31F7N4O2S2
• Molecular Weight: 700.75 g/mol
• Exact Mass: 700.18
• IUPAC Name: (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
• SMILES: CCN1C(=O)[C@@H](CC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNCC(F)(F)F)nn(-c3ccccc3)c21.S.S
• InChI: InChI=1S/C32H27F7N4O2.2H2S/c1-2-42-29-28(25(17-40-18-31(34,35)36)41-43(29)23-9-4-3-5-10-23)27(19-11-13-22(33)14-12-19)24(30(42)45)16-26(44)20-7-6-8-21(15-20)32(37,38)39;;/h3-15,24,27,40H,2,16-18H2,1H3;2*1H2/t24-,27+;;/m0../s1
• InChIKey: CPPALQGRJHIONH-DIEQOGNKSA-N
• XLogP: 7.30
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.75
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?

The IUPAC name of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (CID 167552694) is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.

What is the SMILES notation for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?

The canonical SMILES for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is CCN1C(=O)[C@@H](CC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNCC(F)(F)F)nn(-c3ccccc3)c21.S.S.

What is the InChIKey of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?

The InChIKey is CPPALQGRJHIONH-DIEQOGNKSA-N. The full InChI is InChI=1S/C32H27F7N4O2.2H2S/c1-2-42-29-28(25(17-40-18-31(34,35)36)41-43(29)23-9-4-3-5-10-23)27(19-11-13-22(33)14-12-19)24(30(42)45)16-26(44)20-7-6-8-21(15-20)32(37,38)39;;/h3-15,24,27,40H,2,16-18H2,1H3;2*1H2/t24-,27+;;/m0../s1.

What are the key properties of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane has a molecular weight of 700.75 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is sourced from PubChem (CID 167552694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).