(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid

C17H18FN3O5 — CID 71009325

IUPAC(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1[C@@H](C(=O)O)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C17H18FN3O5/c1-9(22)14-10-5-3-4-6-12(10)21(19-14)8-13(23)20-7-11(18)16(26-2)15(20)17(24)25/h3-6,11,15-16H,7-8H2,1-2H3,(H,24,25)/t11-,15-,16+/m0/s1
InChIKeyLJFBGUDHOLVUKJ-KNXALSJPSA-N
MW363.35 g/mol
LogP0.89
Rot. Bonds5

About (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid

(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid (PubChem CID 71009325) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid
PubChem CID71009325
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1[C@@H](C(=O)O)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C17H18FN3O5/c1-9(22)14-10-5-3-4-6-12(10)21(19-14)8-13(23)20-7-11(18)16(26-2)15(20)17(24)25/h3-6,11,15-16H,7-8H2,1-2H3,(H,24,25)/t11-,15-,16+/m0/s1
InChIKeyLJFBGUDHOLVUKJ-KNXALSJPSA-N
XLogP0.89
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid (CID 71009325) is (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid is CO[C@H]1[C@@H](C(=O)O)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is LJFBGUDHOLVUKJ-KNXALSJPSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-9(22)14-10-5-3-4-6-12(10)21(19-14)8-13(23)20-7-11(18)16(26-2)15(20)17(24)25/h3-6,11,15-16H,7-8H2,1-2H3,(H,24,25)/t11-,15-,16+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid?
(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71009325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).