[(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone

C24H24F3N5O3 — CID 170977530

IUPAC[(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone
SMILESC[C@@]1(COc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1nn2c(c1-c1ccccc1)COCC2
InChIInChI=1S/C24H24F3N5O3/c1-23(15-35-19-13-28-18(12-29-19)24(25,26)27)8-5-9-31(23)22(33)21-20(16-6-3-2-4-7-16)17-14-34-11-10-32(17)30-21/h2-4,6-7,12-13H,5,8-11,14-15H2,1H3/t23-/m0/s1
InChIKeyDGCRIALECDKUST-QHCPKHFHSA-N
MW487.48 g/mol
LogP3.96
Rot. Bonds5

About [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone

[(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone (PubChem CID 170977530) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone
PubChem CID170977530
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name[(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone
SMILESC[C@@]1(COc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1nn2c(c1-c1ccccc1)COCC2
InChIInChI=1S/C24H24F3N5O3/c1-23(15-35-19-13-28-18(12-29-19)24(25,26)27)8-5-9-31(23)22(33)21-20(16-6-3-2-4-7-16)17-14-34-11-10-32(17)30-21/h2-4,6-7,12-13H,5,8-11,14-15H2,1H3/t23-/m0/s1
InChIKeyDGCRIALECDKUST-QHCPKHFHSA-N
XLogP3.96
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
The IUPAC name of [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone (CID 170977530) is [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone.
What is the SMILES notation for [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
The canonical SMILES for [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone is C[C@@]1(COc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1nn2c(c1-c1ccccc1)COCC2.
What is the InChIKey of [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
The InChIKey is DGCRIALECDKUST-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-23(15-35-19-13-28-18(12-29-19)24(25,26)27)8-5-9-31(23)22(33)21-20(16-6-3-2-4-7-16)17-14-34-11-10-32(17)30-21/h2-4,6-7,12-13H,5,8-11,14-15H2,1H3/t23-/m0/s1.
What are the key properties of [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone?
[(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone has a molecular weight of 487.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]-(3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)methanone is sourced from PubChem (CID 170977530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).