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

C16H18F3N5OS — CID 136850942

IUPAC[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cscn3)cc2N1
InChIInChI=1S/C16H18F3N5OS/c1-9-5-13(16(17,18)19)24-14(21-9)6-10(22-24)12-3-2-4-23(12)15(25)11-7-26-8-20-11/h6-9,12-13,21H,2-5H2,1H3/t9-,12+,13-/m1/s1
InChIKeyVQRSPEPMUNWTCE-JIMOISOXSA-N
MW385.42 g/mol
LogP3.62
Rot. Bonds2

About [(2S)-2-[(5R,7R)-5-methyl-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-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 136850942) has the molecular formula C16H18F3N5OS and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2S)-2-[(5R,7R)-5-methyl-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-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID136850942
Molecular FormulaC16H18F3N5OS
Molecular Weight385.42 g/mol
Exact Mass385.12
IUPAC Name[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cscn3)cc2N1
InChIInChI=1S/C16H18F3N5OS/c1-9-5-13(16(17,18)19)24-14(21-9)6-10(22-24)12-3-2-4-23(12)15(25)11-7-26-8-20-11/h6-9,12-13,21H,2-5H2,1H3/t9-,12+,13-/m1/s1
InChIKeyVQRSPEPMUNWTCE-JIMOISOXSA-N
XLogP3.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.62
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-methyl-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-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 136850942) is [(2S)-2-[(5R,7R)-5-methyl-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-methyl-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-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is C[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-methyl-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 VQRSPEPMUNWTCE-JIMOISOXSA-N. The full InChI is InChI=1S/C16H18F3N5OS/c1-9-5-13(16(17,18)19)24-14(21-9)6-10(22-24)12-3-2-4-23(12)15(25)11-7-26-8-20-11/h6-9,12-13,21H,2-5H2,1H3/t9-,12+,13-/m1/s1.
What are the key properties of [(2S)-2-[(5R,7R)-5-methyl-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-methyl-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 385.42 g/mol, XLogP of 3.62, 2 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-methyl-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 136850942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).