(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C24H27F2N5O4 — CID 118080557

About (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080557) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 118080557
• Molecular Formula: C24H27F2N5O4
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.20
• IUPAC Name: (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CC(=O)N1c2ccc(-c3cnn(C4CCNC(=O)C4)c3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C
• InChI: InChI=1S/C24H27F2N5O4/c1-14-12-29(23(34)35-19-9-24(25,26)10-19)21-7-16(3-4-20(21)31(14)15(2)32)17-11-28-30(13-17)18-5-6-27-22(33)8-18/h3-4,7,11,13-14,18-19H,5-6,8-10,12H2,1-2H3,(H,27,33)/t14-,18?/m0/s1
• InChIKey: ADWBVUBQWNPJJC-PIVQAISJSA-N
• XLogP: 3.50
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 118080557) is (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CCNC(=O)C4)c3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C.

What is the InChIKey of (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is ADWBVUBQWNPJJC-PIVQAISJSA-N. The full InChI is InChI=1S/C24H27F2N5O4/c1-14-12-29(23(34)35-19-9-24(25,26)10-19)21-7-16(3-4-20(21)31(14)15(2)32)17-11-28-30(13-17)18-5-6-27-22(33)8-18/h3-4,7,11,13-14,18-19H,5-6,8-10,12H2,1-2H3,(H,27,33)/t14-,18?/m0/s1.

What are the key properties of (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?

(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).