N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide

C24H26F3N7O3 — CID 155348388

About N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide

N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide (PubChem CID 155348388) has the molecular formula C24H26F3N7O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide.

Molecular Properties

• Compound Name: N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide
• PubChem CID: 155348388
• Molecular Formula: C24H26F3N7O3
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide
• SMILES: CN(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1cc(F)c(N2CCNCC2)cc1N(C=O)C1COC1
• InChI: InChI=1S/C24H26F3N7O3/c1-32(11-16-3-2-15(10-29-16)23-30-31-24(37-23)22(26)27)20-8-18(25)19(33-6-4-28-5-7-33)9-21(20)34(14-35)17-12-36-13-17/h2-3,8-10,14,17,22,28H,4-7,11-13H2,1H3
• InChIKey: PUPYFSIBPXVZOF-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
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-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide?

The IUPAC name of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide (CID 155348388) is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide.

What is the SMILES notation for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide?

The canonical SMILES for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide is CN(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1cc(F)c(N2CCNCC2)cc1N(C=O)C1COC1.

What is the InChIKey of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide?

The InChIKey is PUPYFSIBPXVZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3/c1-32(11-16-3-2-15(10-29-16)23-30-31-24(37-23)22(26)27)20-8-18(25)19(33-6-4-28-5-7-33)9-21(20)34(14-35)17-12-36-13-17/h2-3,8-10,14,17,22,28H,4-7,11-13H2,1H3.

What are the key properties of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide?

N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide has a molecular weight of 517.51 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-piperazin-1-ylphenyl]-N-(oxetan-3-yl)formamide is sourced from PubChem (CID 155348388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).