2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C32H36F2N8O2 — CID 123585180

IUPAC2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOCCN1CCN(c2cc(N3CCN(C(=O)Cn4nc(-c5ccc(F)cc5)cc4-c4ccc(F)cc4)CC3)ncn2)CC1
InChIInChI=1S/C32H36F2N8O2/c1-44-19-18-38-10-12-39(13-11-38)30-21-31(36-23-35-30)40-14-16-41(17-15-40)32(43)22-42-29(25-4-8-27(34)9-5-25)20-28(37-42)24-2-6-26(33)7-3-24/h2-9,20-21,23H,10-19,22H2,1H3
InChIKeySFNNEVWJMVZKEH-UHFFFAOYSA-N
MW602.69 g/mol
LogP3.40
Rot. Bonds9

About 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 123585180) has the molecular formula C32H36F2N8O2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID123585180
Molecular FormulaC32H36F2N8O2
Molecular Weight602.69 g/mol
Exact Mass602.29
IUPAC Name2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOCCN1CCN(c2cc(N3CCN(C(=O)Cn4nc(-c5ccc(F)cc5)cc4-c4ccc(F)cc4)CC3)ncn2)CC1
InChIInChI=1S/C32H36F2N8O2/c1-44-19-18-38-10-12-39(13-11-38)30-21-31(36-23-35-30)40-14-16-41(17-15-40)32(43)22-42-29(25-4-8-27(34)9-5-25)20-28(37-42)24-2-6-26(33)7-3-24/h2-9,20-21,23H,10-19,22H2,1H3
InChIKeySFNNEVWJMVZKEH-UHFFFAOYSA-N
XLogP3.40
TPSA82.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 71586585
6-(3,4-difluorophenyl)-2-[[(2S)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-one
CID 72191430
2-[[(2S)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one
CID 72191431
Morpholin-4-yl-(5-phenyl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 652430
[2-[[3-(4-Fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 72703798
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396138
US10954216, Example 51
CID 142395352
US11597728, Example 40
CID 151555820
US11597728, Example 195
CID 168058585
US11597728, Example 196
CID 168058586
4-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-phenethylpiperazine-2,6-dione
CID 666745
2-[3-Amino-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone
CID 72375228

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 123585180) is 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is COCCN1CCN(c2cc(N3CCN(C(=O)Cn4nc(-c5ccc(F)cc5)cc4-c4ccc(F)cc4)CC3)ncn2)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is SFNNEVWJMVZKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N8O2/c1-44-19-18-38-10-12-39(13-11-38)30-21-31(36-23-35-30)40-14-16-41(17-15-40)32(43)22-42-29(25-4-8-27(34)9-5-25)20-28(37-42)24-2-6-26(33)7-3-24/h2-9,20-21,23H,10-19,22H2,1H3.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 602.69 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123585180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).