N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide

C26H27F2N7O2S — CID 155730088

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide (PubChem CID 155730088) has the molecular formula C26H27F2N7O2S and a molecular weight of 539.61 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide.

Molecular Properties

• Compound Name: N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide
• PubChem CID: 155730088
• Molecular Formula: C26H27F2N7O2S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.19
• IUPAC Name: N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide
• SMILES: CSc1cc(-c2cnn(C3CCN(C)CC3)c2)ccc1N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cn1
• InChI: InChI=1S/C26H27F2N7O2S/c1-33-9-7-21(8-10-33)35-14-19(13-30-35)17-4-6-22(23(11-17)38-2)34(16-36)15-20-5-3-18(12-29-20)25-31-32-26(37-25)24(27)28/h3-6,11-14,16,21,24H,7-10,15H2,1-2H3
• InChIKey: JTWGWXKJCYWOGV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 93.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide?

The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide (CID 155730088) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide.

What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide?

The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide is CSc1cc(-c2cnn(C3CCN(C)CC3)c2)ccc1N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cn1.

What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide?

The InChIKey is JTWGWXKJCYWOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2S/c1-33-9-7-21(8-10-33)35-14-19(13-30-35)17-4-6-22(23(11-17)38-2)34(16-36)15-20-5-3-18(12-29-20)25-31-32-26(37-25)24(27)28/h3-6,11-14,16,21,24H,7-10,15H2,1-2H3.

What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide?

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide has a molecular weight of 539.61 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-methylsulfanylphenyl]formamide is sourced from PubChem (CID 155730088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).