[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C26H21F6N5O — CID 19441631

IUPAC[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H21F6N5O/c27-19-6-4-17(5-7-19)21-13-22(23(28)29)37-24(34-21)20(14-33-37)25(38)36-10-8-35(9-11-36)15-16-2-1-3-18(12-16)26(30,31)32/h1-7,12-14,23H,8-11,15H2
InChIKeyHYMLMMSQMJVJAO-UHFFFAOYSA-N
MW533.48 g/mol
LogP5.45
Rot. Bonds5

About [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19441631) has the molecular formula C26H21F6N5O and a molecular weight of 533.48 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19441631
Molecular FormulaC26H21F6N5O
Molecular Weight533.48 g/mol
Exact Mass533.17
IUPAC Name[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H21F6N5O/c27-19-6-4-17(5-7-19)21-13-22(23(28)29)37-24(34-21)20(14-33-37)25(38)36-10-8-35(9-11-36)15-16-2-1-3-18(12-16)26(30,31)32/h1-7,12-14,23H,8-11,15H2
InChIKeyHYMLMMSQMJVJAO-UHFFFAOYSA-N
XLogP5.45
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19575669
azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4772783
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 4866610
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19441459
[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51390088
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515077
[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515173
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 51389973
7-(difluoromethyl)-5-(4-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460008
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1094009
1H-indazol-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021232
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19441391

Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19441631) is [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is HYMLMMSQMJVJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O/c27-19-6-4-17(5-7-19)21-13-22(23(28)29)37-24(34-21)20(14-33-37)25(38)36-10-8-35(9-11-36)15-16-2-1-3-18(12-16)26(30,31)32/h1-7,12-14,23H,8-11,15H2.
What are the key properties of [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 533.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19441631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).