(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

C22H22F2N4O2S — CID 19556513

IUPAC(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C22H22F2N4O2S/c1-13-9-18(21(23)24)26-22(25-13)31-12-16-10-15(6-8-20(16)30-4)5-7-19(29)17-11-28(3)27-14(17)2/h5-11,21H,12H2,1-4H3/b7-5+
InChIKeyALVFUSHQORTQQS-FNORWQNLSA-N
MW444.51 g/mol
LogP4.96
Rot. Bonds8

About (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19556513) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19556513
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C22H22F2N4O2S/c1-13-9-18(21(23)24)26-22(25-13)31-12-16-10-15(6-8-20(16)30-4)5-7-19(29)17-11-28(3)27-14(17)2/h5-11,21H,12H2,1-4H3/b7-5+
InChIKeyALVFUSHQORTQQS-FNORWQNLSA-N
XLogP4.96
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543270
(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556565
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556498
N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
CID 71944825
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19554886
6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
CID 19565374
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556612
(5E)-5-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 6210377
2-[[5-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile
CID 19562989
4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
CID 5431226
6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
CID 19565006
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19554681

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 19556513) is (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1CSc1nc(C)cc(C(F)F)n1.
What is the InChIKey of (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ALVFUSHQORTQQS-FNORWQNLSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-13-9-18(21(23)24)26-22(25-13)31-12-16-10-15(6-8-20(16)30-4)5-7-19(29)17-11-28(3)27-14(17)2/h5-11,21H,12H2,1-4H3/b7-5+.
What are the key properties of (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 444.51 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19556513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).