2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine

C24H21F3N6O — CID 155729402

About 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine

2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine (PubChem CID 155729402) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine
• PubChem CID: 155729402
• Molecular Formula: C24H21F3N6O
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.17
• IUPAC Name: 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine
• SMILES: C=CN(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1cc(F)c(-c2ccncc2)cc1N(C)C
• InChI: InChI=1S/C24H21F3N6O/c1-4-33(14-17-6-5-16(13-29-17)23-30-31-24(34-23)22(26)27)21-12-19(25)18(11-20(21)32(2)3)15-7-9-28-10-8-15/h4-13,22H,1,14H2,2-3H3
• InChIKey: POABURGOVLFHJO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 71.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine?

The IUPAC name of 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine (CID 155729402) is 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine.

What is the SMILES notation for 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine?

The canonical SMILES for 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine is C=CN(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1cc(F)c(-c2ccncc2)cc1N(C)C.

What is the InChIKey of 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine?

The InChIKey is POABURGOVLFHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-4-33(14-17-6-5-16(13-29-17)23-30-31-24(34-23)22(26)27)21-12-19(25)18(11-20(21)32(2)3)15-7-9-28-10-8-15/h4-13,22H,1,14H2,2-3H3.

What are the key properties of 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine?

2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine has a molecular weight of 466.47 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-N-ethenyl-4-fluoro-1-N,1-N-dimethyl-5-pyridin-4-ylbenzene-1,2-diamine is sourced from PubChem (CID 155729402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).