Isavuconazonium

C₃₅H₃₅F₂N₈O₅S+ — CID 6918606

About Isavuconazonium

Isavuconazonium (PubChem CID 6918606) has the molecular formula C₃₅H₃₅F₂N₈O₅S+ and a molecular weight of 717.78 g/mol. Its IUPAC name is [2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: Isavuconazonium
• PubChem CID: 6918606
• Molecular Formula: C₃₅H₃₅F₂N₈O₅S+
• Molecular Weight: 717.78 g/mol
• Exact Mass: 717.24
• IUPAC Name: [2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• SMILES: CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1
• InChI: InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1
• InChIKey: RSWOJTICKMKTER-QXLBVTBOSA-N
• XLogP: 4.58
• TPSA: 159.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.78
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Isavuconazonium?

The IUPAC name of Isavuconazonium (CID 6918606) is [2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

What is the SMILES notation for Isavuconazonium?

The canonical SMILES for Isavuconazonium is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.

What is the InChIKey of Isavuconazonium?

The InChIKey is RSWOJTICKMKTER-QXLBVTBOSA-N. The full InChI is InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1.

What are the key properties of Isavuconazonium?

Isavuconazonium has a molecular weight of 717.78 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Isavuconazonium is sourced from PubChem (CID 6918606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6918606 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4947 — approved-drug record (CC BY-SA 4.0)

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