(5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C17H25F3N4O — CID 136850945

IUPAC(5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C[C@@H]3CCOC3)cc2N1
InChIInChI=1S/C17H25F3N4O/c1-11-7-15(17(18,19)20)24-16(21-11)8-13(22-24)14-3-2-5-23(14)9-12-4-6-25-10-12/h8,11-12,14-15,21H,2-7,9-10H2,1H3/t11-,12+,14-,15-/m1/s1
InChIKeyQSXDIHZYCFTLOZ-AYRXBEOTSA-N
MW358.41 g/mol
LogP3.36
Rot. Bonds3

About (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136850945) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136850945
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name(5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C[C@@H]3CCOC3)cc2N1
InChIInChI=1S/C17H25F3N4O/c1-11-7-15(17(18,19)20)24-16(21-11)8-13(22-24)14-3-2-5-23(14)9-12-4-6-25-10-12/h8,11-12,14-15,21H,2-7,9-10H2,1H3/t11-,12+,14-,15-/m1/s1
InChIKeyQSXDIHZYCFTLOZ-AYRXBEOTSA-N
XLogP3.36
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136850945) is (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C[C@@H]3CCOC3)cc2N1.
What is the InChIKey of (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is QSXDIHZYCFTLOZ-AYRXBEOTSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-11-7-15(17(18,19)20)24-16(21-11)8-13(22-24)14-3-2-5-23(14)9-12-4-6-25-10-12/h8,11-12,14-15,21H,2-7,9-10H2,1H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 358.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136850945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).