[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C20H15F3N4OS2 — CID 51548409

IUPAC[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C20H15F3N4OS2/c21-20(22,23)17-10-13(15-5-2-8-29-15)25-18-12(11-24-27(17)18)19(28)26-7-1-4-14(26)16-6-3-9-30-16/h2-3,5-6,8-11,14H,1,4,7H2/t14-/m0/s1
InChIKeyGYDSNPADONPJLB-AWEZNQCLSA-N
MW448.50 g/mol
LogP5.52
Rot. Bonds3

About [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 51548409) has the molecular formula C20H15F3N4OS2 and a molecular weight of 448.50 g/mol. Its IUPAC name is [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID51548409
Molecular FormulaC20H15F3N4OS2
Molecular Weight448.50 g/mol
Exact Mass448.06
IUPAC Name[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C20H15F3N4OS2/c21-20(22,23)17-10-13(15-5-2-8-29-15)25-18-12(11-24-27(17)18)19(28)26-7-1-4-14(26)16-6-3-9-30-16/h2-3,5-6,8-11,14H,1,4,7H2/t14-/m0/s1
InChIKeyGYDSNPADONPJLB-AWEZNQCLSA-N
XLogP5.52
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 20895676
[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 46366270
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731561
[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 51548437
[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 92893627
[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 99926957
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17020840
[(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92583473
[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 50809128
N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1365389
(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51548406
N-(pyridin-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1247942

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 51548409) is [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@H]1c1cccs1.
What is the InChIKey of [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is GYDSNPADONPJLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H15F3N4OS2/c21-20(22,23)17-10-13(15-5-2-8-29-15)25-18-12(11-24-27(17)18)19(28)26-7-1-4-14(26)16-6-3-9-30-16/h2-3,5-6,8-11,14H,1,4,7H2/t14-/m0/s1.
What are the key properties of [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 448.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 51548409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).