N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide

C26H24FN5O2S — CID 155564242

IUPACN-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(SC)n(C)c3-c3ccc(F)cc3)ccn2)c1
InChIInChI=1S/C26H24FN5O2S/c1-5-23(33)29-19-10-11-21(34-3)20(15-19)30-22-14-17(12-13-28-22)24-25(32(2)26(31-24)35-4)16-6-8-18(27)9-7-16/h5-15H,1H2,2-4H3,(H,28,30)(H,29,33)
InChIKeyFQCWFSKUCZHFLZ-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.89
Rot. Bonds8

About N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155564242) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID155564242
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC NameN-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(SC)n(C)c3-c3ccc(F)cc3)ccn2)c1
InChIInChI=1S/C26H24FN5O2S/c1-5-23(33)29-19-10-11-21(34-3)20(15-19)30-22-14-17(12-13-28-22)24-25(32(2)26(31-24)35-4)16-6-8-18(27)9-7-16/h5-15H,1H2,2-4H3,(H,28,30)(H,29,33)
InChIKeyFQCWFSKUCZHFLZ-UHFFFAOYSA-N
XLogP5.89
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155564242) is N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(SC)n(C)c3-c3ccc(F)cc3)ccn2)c1.
What is the InChIKey of N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is FQCWFSKUCZHFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-5-23(33)29-19-10-11-21(34-3)20(15-19)30-22-14-17(12-13-28-22)24-25(32(2)26(31-24)35-4)16-6-8-18(27)9-7-16/h5-15H,1H2,2-4H3,(H,28,30)(H,29,33).
What are the key properties of N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 489.58 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155564242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).