2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline

C28H26F2N6O — CID 142149354

IUPAC2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline
SMILESC=C/C=C(\C=C)c1nnc(-c2ccc(NCC)c(/N=C(\C)Cc3ccnn3-c3cc(F)ccc3F)c2)o1
InChIInChI=1S/C28H26F2N6O/c1-5-8-19(6-2)27-34-35-28(37-27)20-9-12-24(31-7-3)25(16-20)33-18(4)15-22-13-14-32-36(22)26-17-21(29)10-11-23(26)30/h5-6,8-14,16-17,31H,1-2,7,15H2,3-4H3/b19-8+,33-18+
InChIKeyYQCMUHSFSVFBHE-MPWNLEBNSA-N
MW500.55 g/mol
LogP6.72
Rot. Bonds10

About 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline

2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 142149354) has the molecular formula C28H26F2N6O and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID142149354
Molecular FormulaC28H26F2N6O
Molecular Weight500.55 g/mol
Exact Mass500.21
IUPAC Name2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline
SMILESC=C/C=C(\C=C)c1nnc(-c2ccc(NCC)c(/N=C(\C)Cc3ccnn3-c3cc(F)ccc3F)c2)o1
InChIInChI=1S/C28H26F2N6O/c1-5-8-19(6-2)27-34-35-28(37-27)20-9-12-24(31-7-3)25(16-20)33-18(4)15-22-13-14-32-36(22)26-17-21(29)10-11-23(26)30/h5-6,8-14,16-17,31H,1-2,7,15H2,3-4H3/b19-8+,33-18+
InChIKeyYQCMUHSFSVFBHE-MPWNLEBNSA-N
XLogP6.72
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline (CID 142149354) is 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline is C=C/C=C(\C=C)c1nnc(-c2ccc(NCC)c(/N=C(\C)Cc3ccnn3-c3cc(F)ccc3F)c2)o1.
What is the InChIKey of 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is YQCMUHSFSVFBHE-MPWNLEBNSA-N. The full InChI is InChI=1S/C28H26F2N6O/c1-5-8-19(6-2)27-34-35-28(37-27)20-9-12-24(31-7-3)25(16-20)33-18(4)15-22-13-14-32-36(22)26-17-21(29)10-11-23(26)30/h5-6,8-14,16-17,31H,1-2,7,15H2,3-4H3/b19-8+,33-18+.
What are the key properties of 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline?
2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 500.55 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,5-difluorophenyl)pyrazol-3-yl]propan-2-ylideneamino]-N-ethyl-4-[5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 142149354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).