(3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C16H16F2N4O3 — CID 118080114

IUPAC(3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(C(F)F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C16H16F2N4O3/c1-9-7-20(16(24)25)14-5-11(3-4-13(14)22(9)10(2)23)12-6-19-21(8-12)15(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,24,25)/t9-/m0/s1
InChIKeyYCLDAICEJBIEKV-VIFPVBQESA-N
MW350.33 g/mol
LogP3.18
Rot. Bonds2

About (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118080114) has the molecular formula C16H16F2N4O3 and a molecular weight of 350.33 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118080114
Molecular FormulaC16H16F2N4O3
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name(3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(C(F)F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C16H16F2N4O3/c1-9-7-20(16(24)25)14-5-11(3-4-13(14)22(9)10(2)23)12-6-19-21(8-12)15(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,24,25)/t9-/m0/s1
InChIKeyYCLDAICEJBIEKV-VIFPVBQESA-N
XLogP3.18
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118080114) is (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(C(F)F)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is YCLDAICEJBIEKV-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16F2N4O3/c1-9-7-20(16(24)25)14-5-11(3-4-13(14)22(9)10(2)23)12-6-19-21(8-12)15(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,24,25)/t9-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 350.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118080114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).