1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone

C31H29F2N5O3 — CID 147842978

About 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone

1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone (PubChem CID 147842978) has the molecular formula C31H29F2N5O3 and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone
• PubChem CID: 147842978
• Molecular Formula: C31H29F2N5O3
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.22
• IUPAC Name: 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)NCCN4)c2F)c2ccccc12
• InChI: InChI=1S/C31H29F2N5O3/c1-18(39)31-23-6-2-3-8-26(23)38(36-31)17-29(41)37-16-21(32)15-27(37)28(40)14-20-5-4-7-22(30(20)33)19-9-10-24-25(13-19)35-12-11-34-24/h2-10,13,21,27,34-35H,11-12,14-17H2,1H3/t21-,27+/m1/s1
• InChIKey: HTIKFEOLQAWZDC-ZBLYBZFDSA-N
• XLogP: 4.63
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone?

The IUPAC name of 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone (CID 147842978) is 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone.

What is the SMILES notation for 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone?

The canonical SMILES for 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)NCCN4)c2F)c2ccccc12.

What is the InChIKey of 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone?

The InChIKey is HTIKFEOLQAWZDC-ZBLYBZFDSA-N. The full InChI is InChI=1S/C31H29F2N5O3/c1-18(39)31-23-6-2-3-8-26(23)38(36-31)17-29(41)37-16-21(32)15-27(37)28(40)14-20-5-4-7-22(30(20)33)19-9-10-24-25(13-19)35-12-11-34-24/h2-10,13,21,27,34-35H,11-12,14-17H2,1H3/t21-,27+/m1/s1.

What are the key properties of 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone?

1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone has a molecular weight of 557.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone is sourced from PubChem (CID 147842978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).