(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine

C25H26FN7O2 — CID 135246135

IUPAC(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine
SMILESCOCCNCc1ccc(-c2noc(/C(N)=C(\c3ccncc3)N(N)c3ccccc3F)n2)cc1
InChIInChI=1S/C25H26FN7O2/c1-34-15-14-30-16-17-6-8-19(9-7-17)24-31-25(35-32-24)22(27)23(18-10-12-29-13-11-18)33(28)21-5-3-2-4-20(21)26/h2-13,30H,14-16,27-28H2,1H3/b23-22-
InChIKeyJTEKWNPYWBBVAC-FCQUAONHSA-N
MW475.53 g/mol
LogP3.17
Rot. Bonds10

About (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine

(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine (PubChem CID 135246135) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine.

Molecular Properties

Compound Name(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine
PubChem CID135246135
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine
SMILESCOCCNCc1ccc(-c2noc(/C(N)=C(\c3ccncc3)N(N)c3ccccc3F)n2)cc1
InChIInChI=1S/C25H26FN7O2/c1-34-15-14-30-16-17-6-8-19(9-7-17)24-31-25(35-32-24)22(27)23(18-10-12-29-13-11-18)33(28)21-5-3-2-4-20(21)26/h2-13,30H,14-16,27-28H2,1H3/b23-22-
InChIKeyJTEKWNPYWBBVAC-FCQUAONHSA-N
XLogP3.17
TPSA128.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine?
The IUPAC name of (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine (CID 135246135) is (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine.
What is the SMILES notation for (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine?
The canonical SMILES for (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine is COCCNCc1ccc(-c2noc(/C(N)=C(\c3ccncc3)N(N)c3ccccc3F)n2)cc1.
What is the InChIKey of (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine?
The InChIKey is JTEKWNPYWBBVAC-FCQUAONHSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-34-15-14-30-16-17-6-8-19(9-7-17)24-31-25(35-32-24)22(27)23(18-10-12-29-13-11-18)33(28)21-5-3-2-4-20(21)26/h2-13,30H,14-16,27-28H2,1H3/b23-22-.
What are the key properties of (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine?
(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine has a molecular weight of 475.53 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine is sourced from PubChem (CID 135246135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).