[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

C17H20F3N5OS — CID 136734881

IUPAC[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cscn3)cc2N1
InChIInChI=1S/C17H20F3N5OS/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/h7-10,13-14,22H,2-6H2,1H3/t10-,13+,14-/m1/s1
InChIKeyBYJUCLCKSFGQKI-DDTOSNHZSA-N
MW399.44 g/mol
LogP4.01
Rot. Bonds3

About [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 136734881) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID136734881
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cscn3)cc2N1
InChIInChI=1S/C17H20F3N5OS/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/h7-10,13-14,22H,2-6H2,1H3/t10-,13+,14-/m1/s1
InChIKeyBYJUCLCKSFGQKI-DDTOSNHZSA-N
XLogP4.01
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 136734881) is [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cscn3)cc2N1.
What is the InChIKey of [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is BYJUCLCKSFGQKI-DDTOSNHZSA-N. The full InChI is InChI=1S/C17H20F3N5OS/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/h7-10,13-14,22H,2-6H2,1H3/t10-,13+,14-/m1/s1.
What are the key properties of [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 399.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 136734881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).