(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C20H19F3N4O — CID 118879502

IUPAC(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCCc1[nH]nc2ncc(C(=O)N3CCCC3c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C20H19F3N4O/c1-2-16-15-10-13(11-24-18(15)26-25-16)19(28)27-9-3-4-17(27)12-5-7-14(8-6-12)20(21,22)23/h5-8,10-11,17H,2-4,9H2,1H3,(H,24,25,26)
InChIKeyZCWRXRKFPJQLIJ-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.52
Rot. Bonds3

About (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 118879502) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID118879502
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCCc1[nH]nc2ncc(C(=O)N3CCCC3c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C20H19F3N4O/c1-2-16-15-10-13(11-24-18(15)26-25-16)19(28)27-9-3-4-17(27)12-5-7-14(8-6-12)20(21,22)23/h5-8,10-11,17H,2-4,9H2,1H3,(H,24,25,26)
InChIKeyZCWRXRKFPJQLIJ-UHFFFAOYSA-N
XLogP4.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423720
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423555
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118892627
[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423677
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]methanone
CID 118879521
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 130423628
[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423609
pyridin-4-yl-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 110669976
[2-(1H-indazol-5-yl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118879473
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 130423668
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95342397
[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423553

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 118879502) is (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is CCc1[nH]nc2ncc(C(=O)N3CCCC3c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZCWRXRKFPJQLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-2-16-15-10-13(11-24-18(15)26-25-16)19(28)27-9-3-4-17(27)12-5-7-14(8-6-12)20(21,22)23/h5-8,10-11,17H,2-4,9H2,1H3,(H,24,25,26).
What are the key properties of (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 388.39 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118879502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).