2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine

C17H21F3N6O — CID 166132289

IUPAC2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
SMILESFC(F)(F)c1cnc(N2CCn3nc(COC[C@@H]4CCCN4)cc3C2)nc1
InChIInChI=1S/C17H21F3N6O/c18-17(19,20)12-7-22-16(23-8-12)25-4-5-26-15(9-25)6-14(24-26)11-27-10-13-2-1-3-21-13/h6-8,13,21H,1-5,9-11H2/t13-/m0/s1
InChIKeyBNEKQXQQPMJYSY-ZDUSSCGKSA-N
MW382.39 g/mol
LogP1.98
Rot. Bonds5

About 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine

2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine (PubChem CID 166132289) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
PubChem CID166132289
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
SMILESFC(F)(F)c1cnc(N2CCn3nc(COC[C@@H]4CCCN4)cc3C2)nc1
InChIInChI=1S/C17H21F3N6O/c18-17(19,20)12-7-22-16(23-8-12)25-4-5-26-15(9-25)6-14(24-26)11-27-10-13-2-1-3-21-13/h6-8,13,21H,1-5,9-11H2/t13-/m0/s1
InChIKeyBNEKQXQQPMJYSY-ZDUSSCGKSA-N
XLogP1.98
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The IUPAC name of 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine (CID 166132289) is 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine is FC(F)(F)c1cnc(N2CCn3nc(COC[C@@H]4CCCN4)cc3C2)nc1.
What is the InChIKey of 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The InChIKey is BNEKQXQQPMJYSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F3N6O/c18-17(19,20)12-7-22-16(23-8-12)25-4-5-26-15(9-25)6-14(24-26)11-27-10-13-2-1-3-21-13/h6-8,13,21H,1-5,9-11H2/t13-/m0/s1.
What are the key properties of 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine has a molecular weight of 382.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 166132289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).