3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

C28H34FN5O3 — CID 134218445

IUPAC3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCC1(C)CN(C(=O)c2cn[nH]c2C2CCCCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIInChI=1S/C28H34FN5O3/c1-27(2)16-33(26(36)21-15-31-32-25(21)19-8-4-3-5-9-19)13-12-28(27,37)17-34-18-30-23(14-24(34)35)20-10-6-7-11-22(20)29/h6-7,10-11,14-15,18-19,37H,3-5,8-9,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyXTZBOEOITDXOFE-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.12
Rot. Bonds5

About 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (PubChem CID 134218445) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
PubChem CID134218445
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCC1(C)CN(C(=O)c2cn[nH]c2C2CCCCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIInChI=1S/C28H34FN5O3/c1-27(2)16-33(26(36)21-15-31-32-25(21)19-8-4-3-5-9-19)13-12-28(27,37)17-34-18-30-23(14-24(34)35)20-10-6-7-11-22(20)29/h6-7,10-11,14-15,18-19,37H,3-5,8-9,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyXTZBOEOITDXOFE-UHFFFAOYSA-N
XLogP4.12
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US11053213, Example 133
CID 134218673
1-[[10-hydroxy-7-(5-phenyl-1H-pyrazole-4-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
CID 166630275
US10766903, Example 3
CID 134451122
3-(4-fluorophenyl)-N-[(1-methyl-2-oxo-1,2,3,4,5,6-hexahydro-4aH-cyclopenta[b]pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
CID 91909528
5-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidyl)-4-isopropyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91920109
US11053213, Example 112
CID 134218570
US11053213, Example 187
CID 139347283
US11053213, Example 189
CID 139346933
N-(1-(3-(4-fluorophenyl)-1H-pyrazole-4-carbonyl)piperidin-4-yl)-4-methylcyclohexanecarboxamide
CID 49665627
2-(2-fluorophenyl)-1-[2-[1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone
CID 110252787
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476802
5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435898

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (CID 134218445) is 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is CC1(C)CN(C(=O)c2cn[nH]c2C2CCCCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O.
What is the InChIKey of 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The InChIKey is XTZBOEOITDXOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-27(2)16-33(26(36)21-15-31-32-25(21)19-8-4-3-5-9-19)13-12-28(27,37)17-34-18-30-23(14-24(34)35)20-10-6-7-11-22(20)29/h6-7,10-11,14-15,18-19,37H,3-5,8-9,12-13,16-17H2,1-2H3,(H,31,32).
What are the key properties of 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one has a molecular weight of 507.61 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 134218445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).