methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate

C21H23F6N5O3 — CID 145075477

IUPACmethyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate
SMILESCC/C(C)=C(/N=C(\OC)C(F)(F)F)c1cnn2c(C3CCN(C(=O)C(F)(F)F)CC3)cc(=O)[nH]c12
InChIInChI=1S/C21H23F6N5O3/c1-4-11(2)16(30-18(35-3)20(22,23)24)13-10-28-32-14(9-15(33)29-17(13)32)12-5-7-31(8-6-12)19(34)21(25,26)27/h9-10,12H,4-8H2,1-3H3,(H,29,33)/b16-11+,30-18-
InChIKeyUQPKPHRONZNCOQ-OHAPREAQSA-N
MW507.44 g/mol
LogP4.04
Rot. Bonds4

About methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate

methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate (PubChem CID 145075477) has the molecular formula C21H23F6N5O3 and a molecular weight of 507.44 g/mol. Its IUPAC name is methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate.

Molecular Properties

Compound Namemethyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate
PubChem CID145075477
Molecular FormulaC21H23F6N5O3
Molecular Weight507.44 g/mol
Exact Mass507.17
IUPAC Namemethyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate
SMILESCC/C(C)=C(/N=C(\OC)C(F)(F)F)c1cnn2c(C3CCN(C(=O)C(F)(F)F)CC3)cc(=O)[nH]c12
InChIInChI=1S/C21H23F6N5O3/c1-4-11(2)16(30-18(35-3)20(22,23)24)13-10-28-32-14(9-15(33)29-17(13)32)12-5-7-31(8-6-12)19(34)21(25,26)27/h9-10,12H,4-8H2,1-3H3,(H,29,33)/b16-11+,30-18-
InChIKeyUQPKPHRONZNCOQ-OHAPREAQSA-N
XLogP4.04
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate?
The IUPAC name of methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate (CID 145075477) is methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate.
What is the SMILES notation for methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate?
The canonical SMILES for methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate is CC/C(C)=C(/N=C(\OC)C(F)(F)F)c1cnn2c(C3CCN(C(=O)C(F)(F)F)CC3)cc(=O)[nH]c12.
What is the InChIKey of methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate?
The InChIKey is UQPKPHRONZNCOQ-OHAPREAQSA-N. The full InChI is InChI=1S/C21H23F6N5O3/c1-4-11(2)16(30-18(35-3)20(22,23)24)13-10-28-32-14(9-15(33)29-17(13)32)12-5-7-31(8-6-12)19(34)21(25,26)27/h9-10,12H,4-8H2,1-3H3,(H,29,33)/b16-11+,30-18-.
What are the key properties of methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate?
methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate has a molecular weight of 507.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,2-trifluoro-N-[(E)-2-methyl-1-[5-oxo-7-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-3-yl]but-1-enyl]ethanimidate is sourced from PubChem (CID 145075477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).