4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane

C31H27F3N6O4 — CID 178144086

About 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane

4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane (PubChem CID 178144086) has the molecular formula C31H27F3N6O4 and a molecular weight of 604.59 g/mol. Its IUPAC name is 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane.

Molecular Properties

• Compound Name: 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane
• PubChem CID: 178144086
• Molecular Formula: C31H27F3N6O4
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.20
• IUPAC Name: 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane
• SMILES: CC1(C)CCOC1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc(-c5cc(=O)[nH]o5)n[nH]4)cc3F)n2)c(F)c1
• InChI: InChI=1S/C25H15F3N6O3.C6H12O/c26-17-6-13(11-29)4-5-14(17)12-36-24-3-1-2-20(30-24)16-9-18(27)15(7-19(16)28)8-22-31-25(33-32-22)21-10-23(35)34-37-21;1-6(2)3-4-7-5-6/h1-7,9-10H,8,12H2,(H,34,35)(H,31,32,33);3-5H2,1-2H3
• InChIKey: HCZNKINUTQLZTM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 142.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane?

The IUPAC name of 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane (CID 178144086) is 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane.

What is the SMILES notation for 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane?

The canonical SMILES for 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane is CC1(C)CCOC1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc(-c5cc(=O)[nH]o5)n[nH]4)cc3F)n2)c(F)c1.

What is the InChIKey of 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane?

The InChIKey is HCZNKINUTQLZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N6O3.C6H12O/c26-17-6-13(11-29)4-5-14(17)12-36-24-3-1-2-20(30-24)16-9-18(27)15(7-19(16)28)8-22-31-25(33-32-22)21-10-23(35)34-37-21;1-6(2)3-4-7-5-6/h1-7,9-10H,8,12H2,(H,34,35)(H,31,32,33);3-5H2,1-2H3.

What are the key properties of 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane?

4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane has a molecular weight of 604.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane is sourced from PubChem (CID 178144086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).