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

C30H31F2N3O2S2 — CID 167602793

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

(4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (PubChem CID 167602793) has the molecular formula C30H31F2N3O2S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is (4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.

Molecular Properties

• Compound Name: (4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
• PubChem CID: 167602793
• Molecular Formula: C30H31F2N3O2S2
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.18
• IUPAC Name: (4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
• SMILES: CCN1C(=O)[C@@H](CC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccc(F)cc3)c21.S.S
• InChI: InChI=1S/C30H27F2N3O2.2H2S/c1-4-34-29-27(19(3)33-35(29)24-14-12-23(32)13-15-24)28(20-8-10-22(31)11-9-20)25(30(34)37)17-26(36)21-7-5-6-18(2)16-21;;/h5-16,25,28H,4,17H2,1-3H3;2*1H2/t25-,28+;;/m0../s1
• InChIKey: JYSUKOLSCWUZQK-NWBDVIJWSA-N
• XLogP: 6.38
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (CID 167602793) is (4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.

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

The canonical SMILES for (4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is CCN1C(=O)[C@@H](CC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccc(F)cc3)c21.S.S.

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

The InChIKey is JYSUKOLSCWUZQK-NWBDVIJWSA-N. The full InChI is InChI=1S/C30H27F2N3O2.2H2S/c1-4-34-29-27(19(3)33-35(29)24-14-12-23(32)13-15-24)28(20-8-10-22(31)11-9-20)25(30(34)37)17-26(36)21-7-5-6-18(2)16-21;;/h5-16,25,28H,4,17H2,1-3H3;2*1H2/t25-,28+;;/m0../s1.

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

(4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane has a molecular weight of 567.73 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is sourced from PubChem (CID 167602793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).