(2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid

C17H16BrF2N3O5 — CID 155412987

IUPAC(2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)n1cc2c(F)cc(Br)cc2n1
InChIInChI=1S/C17H16BrF2N3O5/c1-2-28-16(25)14(15(24)13-5-9(19)6-22(13)17(26)27)23-7-10-11(20)3-8(18)4-12(10)21-23/h3-4,7,9,13-14H,2,5-6H2,1H3,(H,26,27)/t9-,13+,14?/m1/s1
InChIKeySMGIZIHOMCJLLH-YBOKSBOGSA-N
MW460.23 g/mol
LogP2.70
Rot. Bonds5

About (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 155412987) has the molecular formula C17H16BrF2N3O5 and a molecular weight of 460.23 g/mol. Its IUPAC name is (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID155412987
Molecular FormulaC17H16BrF2N3O5
Molecular Weight460.23 g/mol
Exact Mass459.02
IUPAC Name(2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)n1cc2c(F)cc(Br)cc2n1
InChIInChI=1S/C17H16BrF2N3O5/c1-2-28-16(25)14(15(24)13-5-9(19)6-22(13)17(26)27)23-7-10-11(20)3-8(18)4-12(10)21-23/h3-4,7,9,13-14H,2,5-6H2,1H3,(H,26,27)/t9-,13+,14?/m1/s1
InChIKeySMGIZIHOMCJLLH-YBOKSBOGSA-N
XLogP2.70
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 155412987) is (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid is CCOC(=O)C(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)n1cc2c(F)cc(Br)cc2n1.
What is the InChIKey of (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is SMGIZIHOMCJLLH-YBOKSBOGSA-N. The full InChI is InChI=1S/C17H16BrF2N3O5/c1-2-28-16(25)14(15(24)13-5-9(19)6-22(13)17(26)27)23-7-10-11(20)3-8(18)4-12(10)21-23/h3-4,7,9,13-14H,2,5-6H2,1H3,(H,26,27)/t9-,13+,14?/m1/s1.
What are the key properties of (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 460.23 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155412987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).