(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane

C31H34FN3O2S2 — CID 167591071

About (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane

(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (PubChem CID 167591071) has the molecular formula C31H34FN3O2S2 and a molecular weight of 563.76 g/mol. Its IUPAC name is (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.

Molecular Properties

• Compound Name: (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
• PubChem CID: 167591071
• Molecular Formula: C31H34FN3O2S2
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.21
• IUPAC Name: (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
• SMILES: CCCN1C(=O)[C@@H](CC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21.S.S
• InChI: InChI=1S/C31H30FN3O2.2H2S/c1-4-17-34-30-28(21(3)33-35(30)25-11-6-5-7-12-25)29(22-13-15-24(32)16-14-22)26(31(34)37)19-27(36)23-10-8-9-20(2)18-23;;/h5-16,18,26,29H,4,17,19H2,1-3H3;2*1H2/t26-,29+;;/m0../s1
• InChIKey: ILDYOJFKMAICSM-BCEFVKIJSA-N
• XLogP: 6.63
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (CID 167591071) is (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.

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

The canonical SMILES for (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is CCCN1C(=O)[C@@H](CC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21.S.S.

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

The InChIKey is ILDYOJFKMAICSM-BCEFVKIJSA-N. The full InChI is InChI=1S/C31H30FN3O2.2H2S/c1-4-17-34-30-28(21(3)33-35(30)25-11-6-5-7-12-25)29(22-13-15-24(32)16-14-22)26(31(34)37)19-27(36)23-10-8-9-20(2)18-23;;/h5-16,18,26,29H,4,17,19H2,1-3H3;2*1H2/t26-,29+;;/m0../s1.

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

(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane has a molecular weight of 563.76 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is sourced from PubChem (CID 167591071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).