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

C19H23F3N4S2 — CID 137090522

IUPAC(5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)[C@H]1C[C@@H](c2cccs2)Nc2cc([C@@H]3CCCN3[C@H]3CCSC3)nn21
InChIInChI=1S/C19H23F3N4S2/c20-19(21,22)17-9-14(16-4-2-7-28-16)23-18-10-13(24-26(17)18)15-3-1-6-25(15)12-5-8-27-11-12/h2,4,7,10,12,14-15,17,23H,1,3,5-6,8-9,11H2/t12-,14-,15-,17+/m0/s1
InChIKeyQUDLRRSRMZPSRT-NZUILWFCSA-N
MW428.55 g/mol
LogP5.25
Rot. Bonds3

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

(5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 137090522) has the molecular formula C19H23F3N4S2 and a molecular weight of 428.55 g/mol. Its IUPAC name is (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID137090522
Molecular FormulaC19H23F3N4S2
Molecular Weight428.55 g/mol
Exact Mass428.13
IUPAC Name(5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)[C@H]1C[C@@H](c2cccs2)Nc2cc([C@@H]3CCCN3[C@H]3CCSC3)nn21
InChIInChI=1S/C19H23F3N4S2/c20-19(21,22)17-9-14(16-4-2-7-28-16)23-18-10-13(24-26(17)18)15-3-1-6-25(15)12-5-8-27-11-12/h2,4,7,10,12,14-15,17,23H,1,3,5-6,8-9,11H2/t12-,14-,15-,17+/m0/s1
InChIKeyQUDLRRSRMZPSRT-NZUILWFCSA-N
XLogP5.25
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

(5S,7R)-2-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786258
pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1126661
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136718687
5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2871998
(5S,7S)-N-(2-methoxyethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135847305
N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133706
(5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126680
N-(3-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3711687
(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126677
4-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135836231
[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 137030334
[(5R,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 137030333

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 137090522) is (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is FC(F)(F)[C@H]1C[C@@H](c2cccs2)Nc2cc([C@@H]3CCCN3[C@H]3CCSC3)nn21.
What is the InChIKey of (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is QUDLRRSRMZPSRT-NZUILWFCSA-N. The full InChI is InChI=1S/C19H23F3N4S2/c20-19(21,22)17-9-14(16-4-2-7-28-16)23-18-10-13(24-26(17)18)15-3-1-6-25(15)12-5-8-27-11-12/h2,4,7,10,12,14-15,17,23H,1,3,5-6,8-9,11H2/t12-,14-,15-,17+/m0/s1.
What are the key properties of (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 428.55 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-2-[(2S)-1-[(3S)-thiolan-3-yl]pyrrolidin-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137090522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).