2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C21H21F4N5O2 — CID 50791243

IUPAC2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1nn(C)c2nc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H21F4N5O2/c1-13-19-16(21(23,24)25)11-17(26-20(19)28(2)27-13)32-12-18(31)30-9-7-29(8-10-30)15-5-3-14(22)4-6-15/h3-6,11H,7-10,12H2,1-2H3
InChIKeyFMIGLUHTJCDHPL-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.16
Rot. Bonds4

About 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 50791243) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID50791243
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Name2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1nn(C)c2nc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H21F4N5O2/c1-13-19-16(21(23,24)25)11-17(26-20(19)28(2)27-13)32-12-18(31)30-9-7-29(8-10-30)15-5-3-14(22)4-6-15/h3-6,11H,7-10,12H2,1-2H3
InChIKeyFMIGLUHTJCDHPL-UHFFFAOYSA-N
XLogP3.16
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-ethylphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-morpholin-4-ylethanone
CID 50791377
2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-propylacetamide
CID 50791155
2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(2-methylphenyl)acetamide
CID 50791546
N-(4-fluorophenyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
CID 50791122
N-[(2,3-dimethoxyphenyl)methyl]-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
CID 50791549
2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 50791157
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
2-(3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 50799148
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one
CID 94079386
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 91960231

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 50791243) is 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is Cc1nn(C)c2nc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is FMIGLUHTJCDHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-13-19-16(21(23,24)25)11-17(26-20(19)28(2)27-13)32-12-18(31)30-9-7-29(8-10-30)15-5-3-14(22)4-6-15/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 451.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 50791243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).