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

C23H22FN7O — CID 135245914

IUPAC(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine
SMILESCNCc1ccc(-c2noc(/C(N)=C(\c3ccncc3)N(N)c3ccccc3F)n2)cc1
InChIInChI=1S/C23H22FN7O/c1-27-14-15-6-8-17(9-7-15)22-29-23(32-30-22)20(25)21(16-10-12-28-13-11-16)31(26)19-5-3-2-4-18(19)24/h2-13,27H,14,25-26H2,1H3/b21-20-
InChIKeyXNLKERROZYGUMA-MRCUWXFGSA-N
MW431.48 g/mol
LogP3.15
Rot. Bonds7

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

(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine (PubChem CID 135245914) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine.

Molecular Properties

Compound Name(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine
PubChem CID135245914
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine
SMILESCNCc1ccc(-c2noc(/C(N)=C(\c3ccncc3)N(N)c3ccccc3F)n2)cc1
InChIInChI=1S/C23H22FN7O/c1-27-14-15-6-8-17(9-7-15)22-29-23(32-30-22)20(25)21(16-10-12-28-13-11-16)31(26)19-5-3-2-4-18(19)24/h2-13,27H,14,25-26H2,1H3/b21-20-
InChIKeyXNLKERROZYGUMA-MRCUWXFGSA-N
XLogP3.15
TPSA119.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine?
The IUPAC name of (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine (CID 135245914) is (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)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-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine?
The canonical SMILES for (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine is CNCc1ccc(-c2noc(/C(N)=C(\c3ccncc3)N(N)c3ccccc3F)n2)cc1.
What is the InChIKey of (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine?
The InChIKey is XNLKERROZYGUMA-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-27-14-15-6-8-17(9-7-15)22-29-23(32-30-22)20(25)21(16-10-12-28-13-11-16)31(26)19-5-3-2-4-18(19)24/h2-13,27H,14,25-26H2,1H3/b21-20-.
What are the key properties of (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine?
(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine has a molecular weight of 431.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine is sourced from PubChem (CID 135245914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).