1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C25H28F4N6O3 — CID 10098675

IUPAC1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCN(C)CCOc1nccc(-c2c(-c3ccc(F)c(C(F)(F)F)c3)n[nH]c2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C25H28F4N6O3/c1-34(2)11-12-38-24-30-8-5-19(31-24)21-22(15-6-9-35(10-7-15)20(37)14-36)32-33-23(21)16-3-4-18(26)17(13-16)25(27,28)29/h3-5,8,13,15,36H,6-7,9-12,14H2,1-2H3,(H,32,33)
InChIKeyYZNNLKYWYDOMMW-UHFFFAOYSA-N
MW536.53 g/mol
LogP3.33
Rot. Bonds8

About 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10098675) has the molecular formula C25H28F4N6O3 and a molecular weight of 536.53 g/mol. Its IUPAC name is 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID10098675
Molecular FormulaC25H28F4N6O3
Molecular Weight536.53 g/mol
Exact Mass536.22
IUPAC Name1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCN(C)CCOc1nccc(-c2c(-c3ccc(F)c(C(F)(F)F)c3)n[nH]c2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C25H28F4N6O3/c1-34(2)11-12-38-24-30-8-5-19(31-24)21-22(15-6-9-35(10-7-15)20(37)14-36)32-33-23(21)16-3-4-18(26)17(13-16)25(27,28)29/h3-5,8,13,15,36H,6-7,9-12,14H2,1-2H3,(H,32,33)
InChIKeyYZNNLKYWYDOMMW-UHFFFAOYSA-N
XLogP3.33
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10318523
1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 22973142
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride
CID 22037518
1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 22973140
[2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 22254674
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 90169799
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
CID 10322807
tert-butyl 4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264844
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 46884779
1-[4-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 91065681
4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 142772782
2-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
CID 22255545

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10098675) is 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is CN(C)CCOc1nccc(-c2c(-c3ccc(F)c(C(F)(F)F)c3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.
What is the InChIKey of 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is YZNNLKYWYDOMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N6O3/c1-34(2)11-12-38-24-30-8-5-19(31-24)21-22(15-6-9-35(10-7-15)20(37)14-36)32-33-23(21)16-3-4-18(26)17(13-16)25(27,28)29/h3-5,8,13,15,36H,6-7,9-12,14H2,1-2H3,(H,32,33).
What are the key properties of 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 536.53 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10098675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).