(E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C37H33FN6O4 — CID 177282515

IUPAC(E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCOc1ccc(-c2cnc(N3CC4CCC3CC4NCc3ccc(/C=C/C(=O)NO)cc3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O
InChIInChI=1S/C37H33FN6O4/c1-48-34-12-10-24(15-33(34)45)30-20-42-37(29(18-40)36(30)25-7-8-26(17-39)31(38)14-25)44-21-27-9-11-28(44)16-32(27)41-19-23-4-2-22(3-5-23)6-13-35(46)43-47/h2-8,10,12-15,20,27-28,32,41,45,47H,9,11,16,19,21H2,1H3,(H,43,46)/b13-6+
InChIKeyJWBRBJGKOHZYSG-AWNIVKPZSA-N
MW644.71 g/mol
LogP5.68
Rot. Bonds9

About (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 177282515) has the molecular formula C37H33FN6O4 and a molecular weight of 644.71 g/mol. Its IUPAC name is (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID177282515
Molecular FormulaC37H33FN6O4
Molecular Weight644.71 g/mol
Exact Mass644.25
IUPAC Name(E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCOc1ccc(-c2cnc(N3CC4CCC3CC4NCc3ccc(/C=C/C(=O)NO)cc3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O
InChIInChI=1S/C37H33FN6O4/c1-48-34-12-10-24(15-33(34)45)30-20-42-37(29(18-40)36(30)25-7-8-26(17-39)31(38)14-25)44-21-27-9-11-28(44)16-32(27)41-19-23-4-2-22(3-5-23)6-13-35(46)43-47/h2-8,10,12-15,20,27-28,32,41,45,47H,9,11,16,19,21H2,1H3,(H,43,46)/b13-6+
InChIKeyJWBRBJGKOHZYSG-AWNIVKPZSA-N
XLogP5.68
TPSA154.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 177282515) is (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is COc1ccc(-c2cnc(N3CC4CCC3CC4NCc3ccc(/C=C/C(=O)NO)cc3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O.
What is the InChIKey of (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is JWBRBJGKOHZYSG-AWNIVKPZSA-N. The full InChI is InChI=1S/C37H33FN6O4/c1-48-34-12-10-24(15-33(34)45)30-20-42-37(29(18-40)36(30)25-7-8-26(17-39)31(38)14-25)44-21-27-9-11-28(44)16-32(27)41-19-23-4-2-22(3-5-23)6-13-35(46)43-47/h2-8,10,12-15,20,27-28,32,41,45,47H,9,11,16,19,21H2,1H3,(H,43,46)/b13-6+.
What are the key properties of (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 644.71 g/mol, XLogP of 5.68, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[2-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 177282515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).