3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile

C29H28Cl2FN5O4 — CID 69175703

About 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile

3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (PubChem CID 69175703) has the molecular formula C29H28Cl2FN5O4 and a molecular weight of 600.48 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• PubChem CID: 69175703
• Molecular Formula: C29H28Cl2FN5O4
• Molecular Weight: 600.48 g/mol
• Exact Mass: 599.15
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• SMILES: Cc1nn(C[C@@H]2OC(C)(C)OC2(C)C)c(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1
• InChI: InChI=1S/C29H28Cl2FN5O4/c1-15-24(16(2)37(36-15)14-22-28(3,4)41-29(5,6)40-22)27-35-34-23(39-27)11-18-7-8-21(31)26(25(18)32)38-20-10-17(13-33)9-19(30)12-20/h7-10,12,22H,11,14H2,1-6H3/t22-/m0/s1
• InChIKey: ILPIVNGLSVJHRJ-QFIPXVFZSA-N
• XLogP: 7.18
• TPSA: 108.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (CID 69175703) is 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is Cc1nn(C[C@@H]2OC(C)(C)OC2(C)C)c(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1.

What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The InChIKey is ILPIVNGLSVJHRJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O4/c1-15-24(16(2)37(36-15)14-22-28(3,4)41-29(5,6)40-22)27-35-34-23(39-27)11-18-7-8-21(31)26(25(18)32)38-20-10-17(13-33)9-19(30)12-20/h7-10,12,22H,11,14H2,1-6H3/t22-/m0/s1.

What are the key properties of 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile has a molecular weight of 600.48 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-3-[[5-[3,5-dimethyl-1-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 69175703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).