1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone

C21H23F3N4O2 — CID 118078986

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CCC(F)(F)F)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C21H23F3N4O2/c1-13-11-27(20(30)15-3-4-15)19-9-16(5-6-18(19)28(13)14(2)29)17-10-25-26(12-17)8-7-21(22,23)24/h5-6,9-10,12-13,15H,3-4,7-8,11H2,1-2H3/t13-/m0/s1
InChIKeyVSDZVXLHJFRLLV-ZDUSSCGKSA-N
MW420.44 g/mol
LogP4.00
Rot. Bonds4

About 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118078986) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118078986
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CCC(F)(F)F)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C21H23F3N4O2/c1-13-11-27(20(30)15-3-4-15)19-9-16(5-6-18(19)28(13)14(2)29)17-10-25-26(12-17)8-7-21(22,23)24/h5-6,9-10,12-13,15H,3-4,7-8,11H2,1-2H3/t13-/m0/s1
InChIKeyVSDZVXLHJFRLLV-ZDUSSCGKSA-N
XLogP4.00
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[4-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055778
1-Ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 73353422
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078883
1-[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079235
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
6-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 132181706
N-(4-isopropylphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24793068
1-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24817364
[7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 91800771
1-[4-benzyl-2-ethyl-6-(1H-pyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 145967422
US11319299, Example 164
CID 164607925
US11319299, Example 445
CID 164885349

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118078986) is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(CCC(F)(F)F)c3)cc2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is VSDZVXLHJFRLLV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-13-11-27(20(30)15-3-4-15)19-9-16(5-6-18(19)28(13)14(2)29)17-10-25-26(12-17)8-7-21(22,23)24/h5-6,9-10,12-13,15H,3-4,7-8,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 420.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118078986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).