1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone

C21H21F3N4O2 — CID 134806317

IUPAC1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCN1CCN(C(=O)Cc2c[nH]c3ncc(-c4cccc(OC(F)(F)F)c4)cc23)CC1
InChIInChI=1S/C21H21F3N4O2/c1-27-5-7-28(8-6-27)19(29)11-16-13-26-20-18(16)10-15(12-25-20)14-3-2-4-17(9-14)30-21(22,23)24/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,25,26)
InChIKeyOCVARGKAQUEBLR-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.44
Rot. Bonds4

About 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone

1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone (PubChem CID 134806317) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
PubChem CID134806317
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCN1CCN(C(=O)Cc2c[nH]c3ncc(-c4cccc(OC(F)(F)F)c4)cc23)CC1
InChIInChI=1S/C21H21F3N4O2/c1-27-5-7-28(8-6-27)19(29)11-16-13-26-20-18(16)10-15(12-25-20)14-3-2-4-17(9-14)30-21(22,23)24/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,25,26)
InChIKeyOCVARGKAQUEBLR-UHFFFAOYSA-N
XLogP3.44
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone (CID 134806317) is 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone is CN1CCN(C(=O)Cc2c[nH]c3ncc(-c4cccc(OC(F)(F)F)c4)cc23)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The InChIKey is OCVARGKAQUEBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-27-5-7-28(8-6-27)19(29)11-16-13-26-20-18(16)10-15(12-25-20)14-3-2-4-17(9-14)30-21(22,23)24/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,25,26).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone has a molecular weight of 418.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 134806317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).