Doravirine

C₁₇H₁₁ClF₃N₅O₃ — CID 58460047

About Doravirine

Doravirine (PubChem CID 58460047) has the molecular formula C₁₇H₁₁ClF₃N₅O₃ and a molecular weight of 425.75 g/mol. Its IUPAC name is 3-chloro-5-[[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: Doravirine
• PubChem CID: 58460047
• Molecular Formula: C₁₇H₁₁ClF₃N₅O₃
• Molecular Weight: 425.75 g/mol
• Exact Mass: 425.05
• IUPAC Name: 3-chloro-5-[[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
• SMILES: Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
• InChI: InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
• InChIKey: ZIAOVIPSKUPPQW-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 105.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.75
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Doravirine?

The IUPAC name of Doravirine (CID 58460047) is 3-chloro-5-[[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.

What is the SMILES notation for Doravirine?

The canonical SMILES for Doravirine is Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O.

What is the InChIKey of Doravirine?

The InChIKey is ZIAOVIPSKUPPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28).

What are the key properties of Doravirine?

Doravirine has a molecular weight of 425.75 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Doravirine is sourced from PubChem (CID 58460047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58460047 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5295 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.