[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

C17H16F3N5OS — CID 92588869

IUPAC[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cscn3)cc2n1
InChIInChI=1S/C17H16F3N5OS/c1-2-10-6-14(17(18,19)20)25-15(22-10)7-11(23-25)13-4-3-5-24(13)16(26)12-8-27-9-21-12/h6-9,13H,2-5H2,1H3/t13-/m0/s1
InChIKeyCCUOJTAOJWZQSC-ZDUSSCGKSA-N
MW395.41 g/mol
LogP3.74
Rot. Bonds3

About [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 92588869) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID92588869
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cscn3)cc2n1
InChIInChI=1S/C17H16F3N5OS/c1-2-10-6-14(17(18,19)20)25-15(22-10)7-11(23-25)13-4-3-5-24(13)16(26)12-8-27-9-21-12/h6-9,13H,2-5H2,1H3/t13-/m0/s1
InChIKeyCCUOJTAOJWZQSC-ZDUSSCGKSA-N
XLogP3.74
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 92588869) is [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cscn3)cc2n1.
What is the InChIKey of [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is CCUOJTAOJWZQSC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-2-10-6-14(17(18,19)20)25-15(22-10)7-11(23-25)13-4-3-5-24(13)16(26)12-8-27-9-21-12/h6-9,13H,2-5H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 395.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 92588869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).