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

C18H18F3N5OS — CID 46955730

IUPAC[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCCN3C(=O)c3scnc3C)cc2n1
InChIInChI=1S/C18H18F3N5OS/c1-3-11-7-14(18(19,20)21)26-15(23-11)8-12(24-26)13-5-4-6-25(13)17(27)16-10(2)22-9-28-16/h7-9,13H,3-6H2,1-2H3
InChIKeyPNRZPMAQHKXAFX-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.05
Rot. Bonds3

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

[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 46955730) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID46955730
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCCN3C(=O)c3scnc3C)cc2n1
InChIInChI=1S/C18H18F3N5OS/c1-3-11-7-14(18(19,20)21)26-15(23-11)8-12(24-26)13-5-4-6-25(13)17(27)16-10(2)22-9-28-16/h7-9,13H,3-6H2,1-2H3
InChIKeyPNRZPMAQHKXAFX-UHFFFAOYSA-N
XLogP4.05
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 46955730) is [2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is CCc1cc(C(F)(F)F)n2nc(C3CCCN3C(=O)c3scnc3C)cc2n1.
What is the InChIKey of [2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is PNRZPMAQHKXAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-3-11-7-14(18(19,20)21)26-15(23-11)8-12(24-26)13-5-4-6-25(13)17(27)16-10(2)22-9-28-16/h7-9,13H,3-6H2,1-2H3.
What are the key properties of [2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 409.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 46955730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).