4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C31H27FN4O4S — CID 90339301

IUPAC4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)C(/N=C(\C)S(C)=O)=C(/c3ccccc3)c3ccc(F)cc3)cc2)ccn1
InChIInChI=1S/C31H27FN4O4S/c1-20(41(3)39)35-29(28(21-7-5-4-6-8-21)22-9-11-23(32)12-10-22)31(38)36-24-13-15-25(16-14-24)40-26-17-18-34-27(19-26)30(37)33-2/h4-19H,1-3H3,(H,33,37)(H,36,38)/b29-28+,35-20+
InChIKeyWRIYKCXWQCAIAJ-KANQJGISSA-N
MW570.65 g/mol
LogP5.57
Rot. Bonds8

About 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 90339301) has the molecular formula C31H27FN4O4S and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID90339301
Molecular FormulaC31H27FN4O4S
Molecular Weight570.65 g/mol
Exact Mass570.17
IUPAC Name4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)C(/N=C(\C)S(C)=O)=C(/c3ccccc3)c3ccc(F)cc3)cc2)ccn1
InChIInChI=1S/C31H27FN4O4S/c1-20(41(3)39)35-29(28(21-7-5-4-6-8-21)22-9-11-23(32)12-10-22)31(38)36-24-13-15-25(16-14-24)40-26-17-18-34-27(19-26)30(37)33-2/h4-19H,1-3H3,(H,33,37)(H,36,38)/b29-28+,35-20+
InChIKeyWRIYKCXWQCAIAJ-KANQJGISSA-N
XLogP5.57
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
N'-(2-methoxyphenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]oxamide
CID 11339157
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
5-(4-fluorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-2-methylsulfinyl-1,3-oxazole-4-carboxamide
CID 71262703
4-[4-[[(E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 130248769
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 130247726
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11408487
N-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 56931255
4-[4-(2H-benzotriazol-5-ylcarbamoylamino)phenoxy]-N-methylpyridine-2-carboxamide
CID 10318982
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 90339301) is 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)C(/N=C(\C)S(C)=O)=C(/c3ccccc3)c3ccc(F)cc3)cc2)ccn1.
What is the InChIKey of 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is WRIYKCXWQCAIAJ-KANQJGISSA-N. The full InChI is InChI=1S/C31H27FN4O4S/c1-20(41(3)39)35-29(28(21-7-5-4-6-8-21)22-9-11-23(32)12-10-22)31(38)36-24-13-15-25(16-14-24)40-26-17-18-34-27(19-26)30(37)33-2/h4-19H,1-3H3,(H,33,37)(H,36,38)/b29-28+,35-20+.
What are the key properties of 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 90339301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).