5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C41H46F6N10O4S — CID 163674170

About 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 163674170) has the molecular formula C41H46F6N10O4S and a molecular weight of 888.94 g/mol. Its IUPAC name is 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 163674170
• Molecular Formula: C41H46F6N10O4S
• Molecular Weight: 888.94 g/mol
• Exact Mass: 888.33
• IUPAC Name: 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cccc(CC(=O)CN3CCN(CCCC4CCC(N5C(=S)N(c6cnc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)C[C@@H]3C(F)(F)F)c21
• InChI: InChI=1S/C41H46F6N10O4S/c1-39(2)36(60)56(27-19-30(40(42,43)44)31(20-48)49-21-27)38(62)57(39)26-11-9-24(10-12-26)6-5-14-53-16-17-54(32(23-53)41(45,46)47)22-28(58)18-25-7-4-8-29-34(25)52(3)51-35(29)55-15-13-33(59)50-37(55)61/h4,7-8,19,21,24,26,32H,5-6,9-18,22-23H2,1-3H3,(H,50,59,61)/t24?,26?,32-/m1/s1
• InChIKey: JFEPPTVXCRAZPA-XGHGPEJISA-N
• XLogP: 5.72
• TPSA: 151.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.94
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 163674170) is 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is Cn1nc(N2CCC(=O)NC2=O)c2cccc(CC(=O)CN3CCN(CCCC4CCC(N5C(=S)N(c6cnc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)C[C@@H]3C(F)(F)F)c21.

What is the InChIKey of 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is JFEPPTVXCRAZPA-XGHGPEJISA-N. The full InChI is InChI=1S/C41H46F6N10O4S/c1-39(2)36(60)56(27-19-30(40(42,43)44)31(20-48)49-21-27)38(62)57(39)26-11-9-24(10-12-26)6-5-14-53-16-17-54(32(23-53)41(45,46)47)22-28(58)18-25-7-4-8-29-34(25)52(3)51-35(29)55-15-13-33(59)50-37(55)61/h4,7-8,19,21,24,26,32H,5-6,9-18,22-23H2,1-3H3,(H,50,59,61)/t24?,26?,32-/m1/s1.

What are the key properties of 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 888.94 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-[(3R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 163674170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).