(3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one

C20H23F3N6O — CID 92588824

IUPAC(3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one
SMILESCCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3C(=O)C[C@H](C)n3cccn3)cc2n1
InChIInChI=1S/C20H23F3N6O/c1-3-14-11-17(20(21,22)23)29-18(25-14)12-15(26-29)16-6-4-8-27(16)19(30)10-13(2)28-9-5-7-24-28/h5,7,9,11-13,16H,3-4,6,8,10H2,1-2H3/t13-,16+/m0/s1
InChIKeyQRLNXUZUQJXGDP-XJKSGUPXSA-N
MW420.44 g/mol
LogP3.82
Rot. Bonds5

About (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one

(3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one (PubChem CID 92588824) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one
PubChem CID92588824
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name(3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one
SMILESCCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3C(=O)C[C@H](C)n3cccn3)cc2n1
InChIInChI=1S/C20H23F3N6O/c1-3-14-11-17(20(21,22)23)29-18(25-14)12-15(26-29)16-6-4-8-27(16)19(30)10-13(2)28-9-5-7-24-28/h5,7,9,11-13,16H,3-4,6,8,10H2,1-2H3/t13-,16+/m0/s1
InChIKeyQRLNXUZUQJXGDP-XJKSGUPXSA-N
XLogP3.82
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one with MolForge

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Related Compounds

(3S)-1-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one
CID 92588823
1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one
CID 46955739
[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 92588815
[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110222447
1-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92588835
1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 46955728
2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110222345
[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 110222361
[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670601
5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670567
5-ethyl-2-[1-(1-ethylpiperidin-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955749
3-(2-methylimidazol-1-yl)-1-[2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110222380

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
The IUPAC name of (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one (CID 92588824) is (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
The canonical SMILES for (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one is CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3C(=O)C[C@H](C)n3cccn3)cc2n1.
What is the InChIKey of (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
The InChIKey is QRLNXUZUQJXGDP-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-3-14-11-17(20(21,22)23)29-18(25-14)12-15(26-29)16-6-4-8-27(16)19(30)10-13(2)28-9-5-7-24-28/h5,7,9,11-13,16H,3-4,6,8,10H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
(3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one has a molecular weight of 420.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 92588824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).