4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine

C25H33F5N5O5S- — CID 153296798

About 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine

4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine (PubChem CID 153296798) has the molecular formula C25H33F5N5O5S- and a molecular weight of 610.63 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
• PubChem CID: 153296798
• Molecular Formula: C25H33F5N5O5S-
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.21
• IUPAC Name: 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
• SMILES: CCn1nc(C(=O)NCC2(O)CCC(NS(=O)[O-])CC2)c(C)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C25H34F5N5O5S/c1-5-35-20(17-12-31-16(10-18(17)40-22(26)27)11-23(3,4)25(28,29)30)14(2)19(33-35)21(36)32-13-24(37)8-6-15(7-9-24)34-41(38)39/h10,12,15,22,34,37H,5-9,11,13H2,1-4H3,(H,32,36)(H,38,39)/p-1
• InChIKey: IZUXAOYXPVUNKB-UHFFFAOYSA-M
• XLogP: 3.79
• TPSA: 141.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?

The IUPAC name of 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine (CID 153296798) is 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine.

What is the SMILES notation for 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?

The canonical SMILES for 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine is CCn1nc(C(=O)NCC2(O)CCC(NS(=O)[O-])CC2)c(C)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?

The InChIKey is IZUXAOYXPVUNKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H34F5N5O5S/c1-5-35-20(17-12-31-16(10-18(17)40-22(26)27)11-23(3,4)25(28,29)30)14(2)19(33-35)21(36)32-13-24(37)8-6-15(7-9-24)34-41(38)39/h10,12,15,22,34,37H,5-9,11,13H2,1-4H3,(H,32,36)(H,38,39)/p-1.

What are the key properties of 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?

4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine has a molecular weight of 610.63 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-5-[1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine is sourced from PubChem (CID 153296798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).