1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C21H21F3N4O — CID 53186805

IUPAC1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1nc2cccnc2n1C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H21F3N4O/c1-2-18-26-17-7-4-9-25-20(17)28(18)16-8-10-27(13-16)19(29)12-14-5-3-6-15(11-14)21(22,23)24/h3-7,9,11,16H,2,8,10,12-13H2,1H3
InChIKeyAJBKHTYACORZNW-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.03
Rot. Bonds4

About 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 53186805) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID53186805
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1nc2cccnc2n1C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H21F3N4O/c1-2-18-26-17-7-4-9-25-20(17)28(18)16-8-10-27(13-16)19(29)12-14-5-3-6-15(11-14)21(22,23)24/h3-7,9,11,16H,2,8,10,12-13H2,1H3
InChIKeyAJBKHTYACORZNW-UHFFFAOYSA-N
XLogP4.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 53186805) is 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is CCc1nc2cccnc2n1C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AJBKHTYACORZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-2-18-26-17-7-4-9-25-20(17)28(18)16-8-10-27(13-16)19(29)12-14-5-3-6-15(11-14)21(22,23)24/h3-7,9,11,16H,2,8,10,12-13H2,1H3.
What are the key properties of 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 402.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 53186805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).