[1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone

C29H30FN3O2S — CID 70263657

IUPAC[1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
SMILESC=C1C(C(=O)c2ccc(-n3cnc(C)c3)c(OC)c2)=CC(C)=CN1C(CCSC)c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O2S/c1-19-14-25(21(3)33(16-19)26(12-13-36-5)22-6-9-24(30)10-7-22)29(34)23-8-11-27(28(15-23)35-4)32-17-20(2)31-18-32/h6-11,14-18,26H,3,12-13H2,1-2,4-5H3
InChIKeyZWRVPGNZUDCEAA-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.67
Rot. Bonds9

About [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone

[1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone (PubChem CID 70263657) has the molecular formula C29H30FN3O2S and a molecular weight of 503.64 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
PubChem CID70263657
Molecular FormulaC29H30FN3O2S
Molecular Weight503.64 g/mol
Exact Mass503.20
IUPAC Name[1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
SMILESC=C1C(C(=O)c2ccc(-n3cnc(C)c3)c(OC)c2)=CC(C)=CN1C(CCSC)c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O2S/c1-19-14-25(21(3)33(16-19)26(12-13-36-5)22-6-9-24(30)10-7-22)29(34)23-8-11-27(28(15-23)35-4)32-17-20(2)31-18-32/h6-11,14-18,26H,3,12-13H2,1-2,4-5H3
InChIKeyZWRVPGNZUDCEAA-UHFFFAOYSA-N
XLogP6.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)phenyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
CID 166069593
1-(4-but-1-en-2-yl-2-methoxyphenyl)-4-methylimidazole
CID 91094143
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]urea
CID 24855696
1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
CID 76705799
[fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid
CID 67549531
2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol
CID 70259264
4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70269858
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 70687594
methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate
CID 86615141
5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 70271783
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 153216978

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone?
The IUPAC name of [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone (CID 70263657) is [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone.
What is the SMILES notation for [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone?
The canonical SMILES for [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone is C=C1C(C(=O)c2ccc(-n3cnc(C)c3)c(OC)c2)=CC(C)=CN1C(CCSC)c1ccc(F)cc1.
What is the InChIKey of [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone?
The InChIKey is ZWRVPGNZUDCEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2S/c1-19-14-25(21(3)33(16-19)26(12-13-36-5)22-6-9-24(30)10-7-22)29(34)23-8-11-27(28(15-23)35-4)32-17-20(2)31-18-32/h6-11,14-18,26H,3,12-13H2,1-2,4-5H3.
What are the key properties of [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone?
[1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone has a molecular weight of 503.64 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone is sourced from PubChem (CID 70263657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).