N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide

C31H31FN4O5S — CID 59078124

IUPACN-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCNC(=O)c1ccc(N/N=C/c2ccccc2SOO)nc1
InChIInChI=1S/C31H31FN4O5S/c1-2-21-17-26(22-9-12-25(32)13-10-22)27(37)18-28(21)40-16-6-5-15-33-31(38)24-11-14-30(34-19-24)36-35-20-23-7-3-4-8-29(23)42-41-39/h3-4,7-14,17-20,37,39H,2,5-6,15-16H2,1H3,(H,33,38)(H,34,36)/b35-20+
InChIKeyMNXLJZGFHXJIFN-JEPNHJGPSA-N
MW590.68 g/mol
LogP6.69
Rot. Bonds14

About N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide

N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide (PubChem CID 59078124) has the molecular formula C31H31FN4O5S and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide
PubChem CID59078124
Molecular FormulaC31H31FN4O5S
Molecular Weight590.68 g/mol
Exact Mass590.20
IUPAC NameN-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCNC(=O)c1ccc(N/N=C/c2ccccc2SOO)nc1
InChIInChI=1S/C31H31FN4O5S/c1-2-21-17-26(22-9-12-25(32)13-10-22)27(37)18-28(21)40-16-6-5-15-33-31(38)24-11-14-30(34-19-24)36-35-20-23-7-3-4-8-29(23)42-41-39/h3-4,7-14,17-20,37,39H,2,5-6,15-16H2,1H3,(H,33,38)(H,34,36)/b35-20+
InChIKeyMNXLJZGFHXJIFN-JEPNHJGPSA-N
XLogP6.69
TPSA125.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
CID 22089134
N-heptyl-6-[2-[[4-(hexylcarbamoyl)phenyl]methylidene]hydrazinyl]pyridine-3-carboxamide
CID 118332905
2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid
CID 59078078
2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59643813
2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59642072
3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
CID 10129700
6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505702
methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate
CID 10721539
methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate
CID 91129864
2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 91361297
N-[2-(4-fluorophenyl)ethyl]-6-(pentylamino)pyridine-3-carboxamide
CID 109158696
3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135641959

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide (CID 59078124) is N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCNC(=O)c1ccc(N/N=C/c2ccccc2SOO)nc1.
What is the InChIKey of N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide?
The InChIKey is MNXLJZGFHXJIFN-JEPNHJGPSA-N. The full InChI is InChI=1S/C31H31FN4O5S/c1-2-21-17-26(22-9-12-25(32)13-10-22)27(37)18-28(21)40-16-6-5-15-33-31(38)24-11-14-30(34-19-24)36-35-20-23-7-3-4-8-29(23)42-41-39/h3-4,7-14,17-20,37,39H,2,5-6,15-16H2,1H3,(H,33,38)(H,34,36)/b35-20+.
What are the key properties of N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide?
N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 6.69, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butyl]-6-[(2E)-2-[(2-hydroperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carboxamide is sourced from PubChem (CID 59078124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).