(5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C19H22F4N4O2S — CID 136892144

IUPAC(5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C19H22F4N4O2S/c1-2-13-10-17(19(21,22)23)27-18(24-13)11-15(25-27)16-4-3-9-26(16)30(28,29)14-7-5-12(20)6-8-14/h5-8,11,13,16-17,24H,2-4,9-10H2,1H3/t13-,16+,17+/m1/s1
InChIKeyJCUAJCIUJJBTIN-COXVUDFISA-N
MW446.47 g/mol
LogP4.25
Rot. Bonds4

About (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136892144) has the molecular formula C19H22F4N4O2S and a molecular weight of 446.47 g/mol. Its IUPAC name is (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136892144
Molecular FormulaC19H22F4N4O2S
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC Name(5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C19H22F4N4O2S/c1-2-13-10-17(19(21,22)23)27-18(24-13)11-15(25-27)16-4-3-9-26(16)30(28,29)14-7-5-12(20)6-8-14/h5-8,11,13,16-17,24H,2-4,9-10H2,1H3/t13-,16+,17+/m1/s1
InChIKeyJCUAJCIUJJBTIN-COXVUDFISA-N
XLogP4.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136907905
2-[5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 136760269
(5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136892477
cyclopropyl-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760487
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 136892558
(5-ethyl-1,2-oxazol-3-yl)-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136735047
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 136892543
1-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 136892514
(5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136761140
(5S,7R)-5-propan-2-yl-2-(1-pyrrolidin-1-ylsulfonylpiperidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136761142
1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670749
3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92893927

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136892144) is (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc2N1.
What is the InChIKey of (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is JCUAJCIUJJBTIN-COXVUDFISA-N. The full InChI is InChI=1S/C19H22F4N4O2S/c1-2-13-10-17(19(21,22)23)27-18(24-13)11-15(25-27)16-4-3-9-26(16)30(28,29)14-7-5-12(20)6-8-14/h5-8,11,13,16-17,24H,2-4,9-10H2,1H3/t13-,16+,17+/m1/s1.
What are the key properties of (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 446.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136892144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).