(5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone

C28H36FN5O2 — CID 175705603

IUPAC(5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)c2cn[nH]c2C2CCCCC2)CC[C@]1(O)CN1C=CC(c2ccccc2F)=NC1
InChIInChI=1S/C28H36FN5O2/c1-27(2)17-34(26(35)22-16-31-32-25(22)20-8-4-3-5-9-20)15-13-28(27,36)18-33-14-12-24(30-19-33)21-10-6-7-11-23(21)29/h6-7,10-12,14,16,20,36H,3-5,8-9,13,15,17-19H2,1-2H3,(H,31,32)/t28-/m0/s1
InChIKeyWFCDRYGAYSDSRI-NDEPHWFRSA-N
MW493.63 g/mol
LogP4.48
Rot. Bonds5

About (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone

(5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone (PubChem CID 175705603) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone
PubChem CID175705603
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name(5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)c2cn[nH]c2C2CCCCC2)CC[C@]1(O)CN1C=CC(c2ccccc2F)=NC1
InChIInChI=1S/C28H36FN5O2/c1-27(2)17-34(26(35)22-16-31-32-25(22)20-8-4-3-5-9-20)15-13-28(27,36)18-33-14-12-24(30-19-33)21-10-6-7-11-23(21)29/h6-7,10-12,14,16,20,36H,3-5,8-9,13,15,17-19H2,1-2H3,(H,31,32)/t28-/m0/s1
InChIKeyWFCDRYGAYSDSRI-NDEPHWFRSA-N
XLogP4.48
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

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
US11053213, Example 67
CID 134218445
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
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
[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
CID 56866487
1-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110236655
N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide
CID 110250332
2-(2-fluorophenyl)-1-[2-[1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone
CID 110252787
6-[4-(4-Fluorophenyl)piperidin-1-yl]-1,5-dihydropyrazolo[4,5-c]pyridin-4-one
CID 136269107

Frequently Asked Questions

What is the IUPAC name of (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone (CID 175705603) is (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone is CC1(C)CN(C(=O)c2cn[nH]c2C2CCCCC2)CC[C@]1(O)CN1C=CC(c2ccccc2F)=NC1.
What is the InChIKey of (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone?
The InChIKey is WFCDRYGAYSDSRI-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H36FN5O2/c1-27(2)17-34(26(35)22-16-31-32-25(22)20-8-4-3-5-9-20)15-13-28(27,36)18-33-14-12-24(30-19-33)21-10-6-7-11-23(21)29/h6-7,10-12,14,16,20,36H,3-5,8-9,13,15,17-19H2,1-2H3,(H,31,32)/t28-/m0/s1.
What are the key properties of (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone?
(5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone has a molecular weight of 493.63 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclohexyl-1H-pyrazol-4-yl)-[(4R)-4-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 175705603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).