5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide

C28H23F6N5O5S — CID 89351010

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide (PubChem CID 89351010) has the molecular formula C28H23F6N5O5S and a molecular weight of 655.58 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide
• PubChem CID: 89351010
• Molecular Formula: C28H23F6N5O5S
• Molecular Weight: 655.58 g/mol
• Exact Mass: 655.13
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2ccc[n+]([O-])c2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CS(O)(O)C3)ccc1F
• InChI: InChI=1S/C28H23F6N5O5S/c29-16-6-14(7-17(30)10-16)8-22(25-18(2-1-5-39(25)42)15-3-4-21(31)19(9-15)27(35)41)36-24(40)11-38-23-13-45(43,44)12-20(23)26(37-38)28(32,33)34/h1-7,9-10,22,43-44H,8,11-13H2,(H2,35,41)(H,36,40)
• InChIKey: PMAYUWHONOBELG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 157.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide (CID 89351010) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2ccc[n+]([O-])c2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CS(O)(O)C3)ccc1F.

What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide?

The InChIKey is PMAYUWHONOBELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O5S/c29-16-6-14(7-17(30)10-16)8-22(25-18(2-1-5-39(25)42)15-3-4-21(31)19(9-15)27(35)41)36-24(40)11-38-23-13-45(43,44)12-20(23)26(37-38)28(32,33)34/h1-7,9-10,22,43-44H,8,11-13H2,(H2,35,41)(H,36,40).

What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide?

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide has a molecular weight of 655.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5,5-dihydroxy-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-oxidopyridin-1-ium-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 89351010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).