1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C19H21F3N4O3 — CID 167885048

IUPAC1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnn(C2CN(CC(=O)N3CCc4ccccc43)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O.C2HF3O2/c1-13-8-18-21(9-13)15-10-19(11-15)12-17(22)20-7-6-14-4-2-3-5-16(14)20;3-2(4,5)1(6)7/h2-5,8-9,15H,6-7,10-12H2,1H3;(H,6,7)
InChIKeyXDWDDXMGLWDVRK-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.27
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 167885048) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID167885048
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnn(C2CN(CC(=O)N3CCc4ccccc43)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O.C2HF3O2/c1-13-8-18-21(9-13)15-10-19(11-15)12-17(22)20-7-6-14-4-2-3-5-16(14)20;3-2(4,5)1(6)7/h2-5,8-9,15H,6-7,10-12H2,1H3;(H,6,7)
InChIKeyXDWDDXMGLWDVRK-UHFFFAOYSA-N
XLogP2.27
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 56780744
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)ethanone
CID 56781241
1-(2,3-dihydroindol-1-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282171
1-(2,3-dihydroindol-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78790849
1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid
CID 71783895
2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129346397
2-[[(3R,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129346396
1-(2,3-dihydroindol-1-yl)-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135113637
2,3-dihydroindol-1-yl-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanone
CID 172891765
1-(2,3-dihydroindol-1-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 171326862
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119933655
2-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119905160

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 167885048) is 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is Cc1cnn(C2CN(CC(=O)N3CCc4ccccc43)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XDWDDXMGLWDVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O.C2HF3O2/c1-13-8-18-21(9-13)15-10-19(11-15)12-17(22)20-7-6-14-4-2-3-5-16(14)20;3-2(4,5)1(6)7/h2-5,8-9,15H,6-7,10-12H2,1H3;(H,6,7).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 410.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167885048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).