(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane

C27H34FN5OS — CID 143965155

IUPAC(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)NC(C)c2cc(NC)nc(SC)c2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C24H26FN5OS.C3H8/c1-6-19(20-14-27-30(21(20)7-2)18-10-8-17(25)9-11-18)24(31)28-15(3)16-12-22(26-4)29-23(13-16)32-5;1-3-2/h6-15H,2H2,1,3-5H3,(H,26,29)(H,28,31);3H2,1-2H3/b19-6+;
InChIKeyLUPIZLYHOCHANM-HKPLGMKZSA-N
MW495.67 g/mol
LogP6.51
Rot. Bonds8

About (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane

(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane (PubChem CID 143965155) has the molecular formula C27H34FN5OS and a molecular weight of 495.67 g/mol. Its IUPAC name is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane.

Molecular Properties

Compound Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane
PubChem CID143965155
Molecular FormulaC27H34FN5OS
Molecular Weight495.67 g/mol
Exact Mass495.25
IUPAC Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)NC(C)c2cc(NC)nc(SC)c2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C24H26FN5OS.C3H8/c1-6-19(20-14-27-30(21(20)7-2)18-10-8-17(25)9-11-18)24(31)28-15(3)16-12-22(26-4)29-23(13-16)32-5;1-3-2/h6-15H,2H2,1,3-5H3,(H,26,29)(H,28,31);3H2,1-2H3/b19-6+;
InChIKeyLUPIZLYHOCHANM-HKPLGMKZSA-N
XLogP6.51
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.51
H-Bond Donors ≤ 52
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-(4-hydroxy-3-methylsulfanylphenyl)butyl]but-2-enamide
CID 143965349
(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-(1-methylsulfinylpyrazol-3-yl)propyl]but-2-enamide
CID 143965606
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide
CID 143965671
(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane
CID 143965104
(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-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane
CID 143965696
(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965676
(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
1-(4-fluorophenyl)-N-[1-[2-methylsulfanyl-6-(propan-2-ylamino)-4-pyridinyl]propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 143965653
N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide
CID 90866178
(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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane?
The IUPAC name of (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) is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane.
What is the SMILES notation for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane?
The canonical SMILES for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane is C=Cc1c(/C(=C\C)C(=O)NC(C)c2cc(NC)nc(SC)c2)cnn1-c1ccc(F)cc1.CCC.
What is the InChIKey of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane?
The InChIKey is LUPIZLYHOCHANM-HKPLGMKZSA-N. The full InChI is InChI=1S/C24H26FN5OS.C3H8/c1-6-19(20-14-27-30(21(20)7-2)18-10-8-17(25)9-11-18)24(31)28-15(3)16-12-22(26-4)29-23(13-16)32-5;1-3-2/h6-15H,2H2,1,3-5H3,(H,26,29)(H,28,31);3H2,1-2H3/b19-6+;.
What are the key properties of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane?
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane has a molecular weight of 495.67 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 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-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane is sourced from PubChem (CID 143965155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).