3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile

C24H21Cl2F2N7O3 — CID 170755811

About 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile

3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 170755811) has the molecular formula C24H21Cl2F2N7O3 and a molecular weight of 564.38 g/mol. Its IUPAC name is 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
• PubChem CID: 170755811
• Molecular Formula: C24H21Cl2F2N7O3
• Molecular Weight: 564.38 g/mol
• Exact Mass: 563.11
• IUPAC Name: 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
• SMILES: CC(C)(C#N)C(=O)N1CC2(CN(C(=O)c3cn[nH]c3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
• InChI: InChI=1S/C24H21Cl2F2N7O3/c1-22(2,9-29)21(37)35-11-23(12-35)10-34(19(36)13-6-30-31-7-13)8-15(23)18-32-33-20(38-18)24(27,28)14-3-4-16(25)17(26)5-14/h3-7,15H,8,10-12H2,1-2H3,(H,30,31)
• InChIKey: KPVLJDSRUHQADC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 132.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.38
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?

The IUPAC name of 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile (CID 170755811) is 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile.

What is the SMILES notation for 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?

The canonical SMILES for 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile is CC(C)(C#N)C(=O)N1CC2(CN(C(=O)c3cn[nH]c3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1.

What is the InChIKey of 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?

The InChIKey is KPVLJDSRUHQADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F2N7O3/c1-22(2,9-29)21(37)35-11-23(12-35)10-34(19(36)13-6-30-31-7-13)8-15(23)18-32-33-20(38-18)24(27,28)14-3-4-16(25)17(26)5-14/h3-7,15H,8,10-12H2,1-2H3,(H,30,31).

What are the key properties of 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?

3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 564.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 170755811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).