1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone

C21H19F5N6O — CID 118233328

IUPAC1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CCNC(C(F)(F)F)C3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C21H19F5N6O/c1-12(33)17-8-16(30-32(17)10-13-4-2-3-5-14(13)22)19-28-9-15(23)20(29-19)31-7-6-27-18(11-31)21(24,25)26/h2-5,8-9,18,27H,6-7,10-11H2,1H3
InChIKeyHWFCROJDYJJRHJ-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.21
Rot. Bonds5

About 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone

1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone (PubChem CID 118233328) has the molecular formula C21H19F5N6O and a molecular weight of 466.41 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone
PubChem CID118233328
Molecular FormulaC21H19F5N6O
Molecular Weight466.41 g/mol
Exact Mass466.15
IUPAC Name1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CCNC(C(F)(F)F)C3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C21H19F5N6O/c1-12(33)17-8-16(30-32(17)10-13-4-2-3-5-14(13)22)19-28-9-15(23)20(29-19)31-7-6-27-18(11-31)21(24,25)26/h2-5,8-9,18,27H,6-7,10-11H2,1H3
InChIKeyHWFCROJDYJJRHJ-UHFFFAOYSA-N
XLogP3.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one
CID 145047090
1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone
CID 145046945
1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone
CID 158794748
2-[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 118971437
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol
CID 123364104
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 90446387
1-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylpropan-2-one
CID 147914844
3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 123325967
3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 90446386
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidine-3-sulfonamide
CID 90445895
7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 118971847
3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 90446134

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone (CID 118233328) is 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone is CC(=O)c1cc(-c2ncc(F)c(N3CCNC(C(F)(F)F)C3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone?
The InChIKey is HWFCROJDYJJRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N6O/c1-12(33)17-8-16(30-32(17)10-13-4-2-3-5-14(13)22)19-28-9-15(23)20(29-19)31-7-6-27-18(11-31)21(24,25)26/h2-5,8-9,18,27H,6-7,10-11H2,1H3.
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone?
1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone has a molecular weight of 466.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone is sourced from PubChem (CID 118233328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).