(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H26F2N4O4 — CID 118317941

IUPAC(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C(C)(C)CO)c3)cc2N(C(=O)Oc2ccc(F)cc2F)C[C@@H]1C
InChIInChI=1S/C25H26F2N4O4/c1-15-12-29(24(34)35-23-8-6-19(26)10-20(23)27)22-9-17(5-7-21(22)31(15)16(2)33)18-11-28-30(13-18)25(3,4)14-32/h5-11,13,15,32H,12,14H2,1-4H3/t15-/m0/s1
InChIKeyUWAMYKGOYZGUTE-HNNXBMFYSA-N
MW484.50 g/mol
LogP4.32
Rot. Bonds4

About (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317941) has the molecular formula C25H26F2N4O4 and a molecular weight of 484.50 g/mol. Its IUPAC name is (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317941
Molecular FormulaC25H26F2N4O4
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C(C)(C)CO)c3)cc2N(C(=O)Oc2ccc(F)cc2F)C[C@@H]1C
InChIInChI=1S/C25H26F2N4O4/c1-15-12-29(24(34)35-23-8-6-19(26)10-20(23)27)22-9-17(5-7-21(22)31(15)16(2)33)18-11-28-30(13-18)25(3,4)14-32/h5-11,13,15,32H,12,14H2,1-4H3/t15-/m0/s1
InChIKeyUWAMYKGOYZGUTE-HNNXBMFYSA-N
XLogP4.32
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123470818
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080137
propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 144846765
pyridin-4-yl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080001
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079629
(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 122531986
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340808

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118317941) is (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C(C)(C)CO)c3)cc2N(C(=O)Oc2ccc(F)cc2F)C[C@@H]1C.
What is the InChIKey of (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is UWAMYKGOYZGUTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c1-15-12-29(24(34)35-23-8-6-19(26)10-20(23)27)22-9-17(5-7-21(22)31(15)16(2)33)18-11-28-30(13-18)25(3,4)14-32/h5-11,13,15,32H,12,14H2,1-4H3/t15-/m0/s1.
What are the key properties of (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 484.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).