(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane

C33H39FN4O3S2 — CID 143965696

IUPAC(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)N[C@H](CC)c2cc(S(C)=O)cn2S(=O)c2ccc(C)cc2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C30H31FN4O3S2.C3H8/c1-6-25(26-18-32-35(28(26)8-3)22-13-11-21(31)12-14-22)30(36)33-27(7-2)29-17-24(39(5)37)19-34(29)40(38)23-15-9-20(4)10-16-23;1-3-2/h6,8-19,27H,3,7H2,1-2,4-5H3,(H,33,36);3H2,1-2H3/b25-6+;/t27-,39?,40?;/m1./s1
InChIKeyHHTXNAZIZYAYJZ-PLWJWTAOSA-N
MW622.83 g/mol
LogP7.16
Rot. Bonds10

About (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane

(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane (PubChem CID 143965696) has the molecular formula C33H39FN4O3S2 and a molecular weight of 622.83 g/mol. Its IUPAC name is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane.

Molecular Properties

Compound Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane
PubChem CID143965696
Molecular FormulaC33H39FN4O3S2
Molecular Weight622.83 g/mol
Exact Mass622.24
IUPAC Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)N[C@H](CC)c2cc(S(C)=O)cn2S(=O)c2ccc(C)cc2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C30H31FN4O3S2.C3H8/c1-6-25(26-18-32-35(28(26)8-3)22-13-11-21(31)12-14-22)30(36)33-27(7-2)29-17-24(39(5)37)19-34(29)40(38)23-15-9-20(4)10-16-23;1-3-2/h6,8-19,27H,3,7H2,1-2,4-5H3,(H,33,36);3H2,1-2H3/b25-6+;/t27-,39?,40?;/m1./s1
InChIKeyHHTXNAZIZYAYJZ-PLWJWTAOSA-N
XLogP7.16
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(1-methylsulfinylpyrazol-3-yl)propyl]but-2-enamide
CID 143965606
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane
CID 143965566
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide
CID 143965671
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfanylphenyl)butyl]but-2-enamide
CID 143965349
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane
CID 143965155
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
CID 143965496
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide
CID 143965480
(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane
CID 143965104
(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965676
(2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine
CID 143965529
(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965368
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide
CID 90778567

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane?
The IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane (CID 143965696) is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane.
What is the SMILES notation for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane?
The canonical SMILES for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane is C=Cc1c(/C(=C\C)C(=O)N[C@H](CC)c2cc(S(C)=O)cn2S(=O)c2ccc(C)cc2)cnn1-c1ccc(F)cc1.CCC.
What is the InChIKey of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane?
The InChIKey is HHTXNAZIZYAYJZ-PLWJWTAOSA-N. The full InChI is InChI=1S/C30H31FN4O3S2.C3H8/c1-6-25(26-18-32-35(28(26)8-3)22-13-11-21(31)12-14-22)30(36)33-27(7-2)29-17-24(39(5)37)19-34(29)40(38)23-15-9-20(4)10-16-23;1-3-2/h6,8-19,27H,3,7H2,1-2,4-5H3,(H,33,36);3H2,1-2H3/b25-6+;/t27-,39?,40?;/m1./s1.
What are the key properties of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane?
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane has a molecular weight of 622.83 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane is sourced from PubChem (CID 143965696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).