3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one

C21H23F3N4O3 — CID 110236426

IUPAC3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one
SMILESCCOc1cc(CCC(=O)N2CCCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)on1
InChIInChI=1S/C21H23F3N4O3/c1-2-30-19-10-14(31-27-19)5-8-20(29)28-9-3-4-13(12-28)16-11-17-15(25-16)6-7-18(26-17)21(22,23)24/h6-7,10-11,13,25H,2-5,8-9,12H2,1H3
InChIKeyUYLWAXOCKJCYPN-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.31
Rot. Bonds6

About 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one

3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 110236426) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one
PubChem CID110236426
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one
SMILESCCOc1cc(CCC(=O)N2CCCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)on1
InChIInChI=1S/C21H23F3N4O3/c1-2-30-19-10-14(31-27-19)5-8-20(29)28-9-3-4-13(12-28)16-11-17-15(25-16)6-7-18(26-17)21(22,23)24/h6-7,10-11,13,25H,2-5,8-9,12H2,1H3
InChIKeyUYLWAXOCKJCYPN-UHFFFAOYSA-N
XLogP4.31
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92588234
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92588311
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 92597415
[4-(ethoxymethyl)phenyl]-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 110236430
2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 110236382
[4-(methoxymethyl)phenyl]-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92611482
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 92571014
7-[(3S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl]-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
CID 92554056
3-(3-ethoxy-1,2-oxazol-5-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]propan-1-one
CID 92593496
(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92599410
2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one
CID 110236422
(6-methyl-1H-indol-2-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92560376

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one (CID 110236426) is 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one is CCOc1cc(CCC(=O)N2CCCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)on1.
What is the InChIKey of 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is UYLWAXOCKJCYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-2-30-19-10-14(31-27-19)5-8-20(29)28-9-3-4-13(12-28)16-11-17-15(25-16)6-7-18(26-17)21(22,23)24/h6-7,10-11,13,25H,2-5,8-9,12H2,1H3.
What are the key properties of 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one?
3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 436.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110236426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).