2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol

C23H24FN5O3 — CID 91931589

IUPAC2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])/C=C(\Nc1ccc(CCNCC(O)c2cccnc2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C23H24FN5O3/c24-19-4-1-5-21(13-19)28-23(16-29(31)32)27-20-8-6-17(7-9-20)10-12-26-15-22(30)18-3-2-11-25-14-18/h1-9,11,13-14,16,22,26-28,30H,10,12,15H2/b23-16+
InChIKeyWSYSXRRMUFZVGL-XQNSMLJCSA-N
MW437.48 g/mol
LogP3.69
Rot. Bonds11

About 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol

2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol (PubChem CID 91931589) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
PubChem CID91931589
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])/C=C(\Nc1ccc(CCNCC(O)c2cccnc2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C23H24FN5O3/c24-19-4-1-5-21(13-19)28-23(16-29(31)32)27-20-8-6-17(7-9-20)10-12-26-15-22(30)18-3-2-11-25-14-18/h1-9,11,13-14,16,22,26-28,30H,10,12,15H2/b23-16+
InChIKeyWSYSXRRMUFZVGL-XQNSMLJCSA-N
XLogP3.69
TPSA112.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
CID 10162241
2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
CID 91931591
2-(2-phenylethylamino)-1-pyridin-3-ylethanol
CID 20826867
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide
CID 46881840
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 46881653
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
CID 19420719
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46881616
(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride
CID 45261523
4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
CID 15483880
4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 69051953
4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351389
4-[4-(3,4-difluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
CID 12049916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
The IUPAC name of 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol (CID 91931589) is 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol.
What is the SMILES notation for 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
The canonical SMILES for 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol is O=[N+]([O-])/C=C(\Nc1ccc(CCNCC(O)c2cccnc2)cc1)Nc1cccc(F)c1.
What is the InChIKey of 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
The InChIKey is WSYSXRRMUFZVGL-XQNSMLJCSA-N. The full InChI is InChI=1S/C23H24FN5O3/c24-19-4-1-5-21(13-19)28-23(16-29(31)32)27-20-8-6-17(7-9-20)10-12-26-15-22(30)18-3-2-11-25-14-18/h1-9,11,13-14,16,22,26-28,30H,10,12,15H2/b23-16+.
What are the key properties of 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol has a molecular weight of 437.48 g/mol, XLogP of 3.69, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol is sourced from PubChem (CID 91931589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).