2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid

C17H16FN3O5 — CID 126622656

IUPAC2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C(=O)O)c2ccccc12
InChIInChI=1S/C17H16FN3O5/c1-9(22)15-11-4-2-3-5-12(11)21(19-15)8-14(23)20-7-10(18)6-13(20)16(24)17(25)26/h2-5,10,13H,6-8H2,1H3,(H,25,26)/t10-,13+/m1/s1
InChIKeyYNVMNIPHZTVXQH-MFKMUULPSA-N
MW361.33 g/mol
LogP0.83
Rot. Bonds5

About 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid

2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid (PubChem CID 126622656) has the molecular formula C17H16FN3O5 and a molecular weight of 361.33 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid
PubChem CID126622656
Molecular FormulaC17H16FN3O5
Molecular Weight361.33 g/mol
Exact Mass361.11
IUPAC Name2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C(=O)O)c2ccccc12
InChIInChI=1S/C17H16FN3O5/c1-9(22)15-11-4-2-3-5-12(11)21(19-15)8-14(23)20-7-10(18)6-13(20)16(24)17(25)26/h2-5,10,13H,6-8H2,1H3,(H,25,26)/t10-,13+/m1/s1
InChIKeyYNVMNIPHZTVXQH-MFKMUULPSA-N
XLogP0.83
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid (CID 126622656) is 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C(=O)O)c2ccccc12.
What is the InChIKey of 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid?
The InChIKey is YNVMNIPHZTVXQH-MFKMUULPSA-N. The full InChI is InChI=1S/C17H16FN3O5/c1-9(22)15-11-4-2-3-5-12(11)21(19-15)8-14(23)20-7-10(18)6-13(20)16(24)17(25)26/h2-5,10,13H,6-8H2,1H3,(H,25,26)/t10-,13+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid?
2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid has a molecular weight of 361.33 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 126622656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).