1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone

C28H30F2N4O2 — CID 146854715

IUPAC1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1cc(CC(=O)c2cnn(-c3ccc(F)cc3F)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C28H30F2N4O2/c1-18-13-20(16-31-28(18)21-3-6-23(7-4-21)33-9-11-36-12-10-33)14-27(35)24-17-32-34(19(24)2)26-8-5-22(29)15-25(26)30/h3,5,8,13,15-17,23H,4,6-7,9-12,14H2,1-2H3
InChIKeySJIZQVGPXUZNJN-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.86
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (PubChem CID 146854715) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
PubChem CID146854715
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1cc(CC(=O)c2cnn(-c3ccc(F)cc3F)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C28H30F2N4O2/c1-18-13-20(16-31-28(18)21-3-6-23(7-4-21)33-9-11-36-12-10-33)14-27(35)24-17-32-34(19(24)2)26-8-5-22(29)15-25(26)30/h3,5,8,13,15-17,23H,4,6-7,9-12,14H2,1-2H3
InChIKeySJIZQVGPXUZNJN-UHFFFAOYSA-N
XLogP4.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone with MolForge

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Related Compounds

1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
CID 161422134
1-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
CID 161209903
1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one
CID 149300155
tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate
CID 160935498
N,2,2-trimethyl-N-[4-[5-[2-[5-methyl-1-(5-methyl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]propanamide
CID 160578842
1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid
CID 86692564
1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-[6-(4-hydroxypiperidin-1-yl)-5-methyl-3-pyridinyl]ethanone
CID 161108149
N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine
CID 45167612
1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
CID 162108983
5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid
CID 28606361
4-(bromomethyl)-1-(2,4-difluorophenyl)-5-methylpyrazole
CID 66439230
methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
CID 158808586

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (CID 146854715) is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone is Cc1cc(CC(=O)c2cnn(-c3ccc(F)cc3F)c2C)cnc1C1=CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The InChIKey is SJIZQVGPXUZNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-18-13-20(16-31-28(18)21-3-6-23(7-4-21)33-9-11-36-12-10-33)14-27(35)24-17-32-34(19(24)2)26-8-5-22(29)15-25(26)30/h3,5,8,13,15-17,23H,4,6-7,9-12,14H2,1-2H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone has a molecular weight of 492.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 146854715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).