N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide

C23H24BrF3N6O2 — CID 155348347

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

N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide (PubChem CID 155348347) has the molecular formula C23H24BrF3N6O2 and a molecular weight of 553.38 g/mol. Its IUPAC name is N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide
• PubChem CID: 155348347
• Molecular Formula: C23H24BrF3N6O2
• Molecular Weight: 553.38 g/mol
• Exact Mass: 552.11
• IUPAC Name: N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide
• SMILES: CN1CCC(N(C=O)c2cc(Br)c(F)cc2N(C)Cc2ccc(-c3nnc(C(F)F)o3)cn2)CC1
• InChI: InChI=1S/C23H24BrF3N6O2/c1-31-7-5-16(6-8-31)33(13-34)20-9-17(24)18(25)10-19(20)32(2)12-15-4-3-14(11-28-15)22-29-30-23(35-22)21(26)27/h3-4,9-11,13,16,21H,5-8,12H2,1-2H3
• InChIKey: MVKSGYDDKJDBIM-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 78.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.38
LogP ≤ 5	4.66
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-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide?

The IUPAC name of N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide (CID 155348347) is N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide.

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

The canonical SMILES for N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide is CN1CCC(N(C=O)c2cc(Br)c(F)cc2N(C)Cc2ccc(-c3nnc(C(F)F)o3)cn2)CC1.

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

The InChIKey is MVKSGYDDKJDBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N6O2/c1-31-7-5-16(6-8-31)33(13-34)20-9-17(24)18(25)10-19(20)32(2)12-15-4-3-14(11-28-15)22-29-30-23(35-22)21(26)27/h3-4,9-11,13,16,21H,5-8,12H2,1-2H3.

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

N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide has a molecular weight of 553.38 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide is sourced from PubChem (CID 155348347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).