N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide

C23H23F2N5O3 — CID 155730127

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide (PubChem CID 155730127) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide.

Molecular Properties

• Compound Name: N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide
• PubChem CID: 155730127
• Molecular Formula: C23H23F2N5O3
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide
• SMILES: CN(c1ccccc1N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cn1)C1CC2(COC2)C1
• InChI: InChI=1S/C23H23F2N5O3/c1-29(17-8-23(9-17)12-32-13-23)18-4-2-3-5-19(18)30(14-31)11-16-7-6-15(10-26-16)21-27-28-22(33-21)20(24)25/h2-7,10,14,17,20H,8-9,11-13H2,1H3
• InChIKey: GAFRSCFQPZVPRY-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 84.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide?

The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide (CID 155730127) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide.

What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide?

The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide is CN(c1ccccc1N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cn1)C1CC2(COC2)C1.

What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide?

The InChIKey is GAFRSCFQPZVPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-29(17-8-23(9-17)12-32-13-23)18-4-2-3-5-19(18)30(14-31)11-16-7-6-15(10-26-16)21-27-28-22(33-21)20(24)25/h2-7,10,14,17,20H,8-9,11-13H2,1H3.

What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide?

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide has a molecular weight of 455.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-[2-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]phenyl]formamide is sourced from PubChem (CID 155730127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).