3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid

C27H23BrFN7O5 — CID 135318608

IUPAC3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2c(C(=O)O)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H23BrFN7O5/c1-13(37)24-18-6-15(16-9-30-14(2)31-10-16)7-19(27(40)41)25(18)36(34-24)12-23(38)35-11-17(29)8-20(35)26(39)33-22-5-3-4-21(28)32-22/h3-7,9-10,17,20H,8,11-12H2,1-2H3,(H,40,41)(H,32,33,39)/t17-,20+/m1/s1
InChIKeyYUQKXQBEXPMMDL-XLIONFOSSA-N
MW624.43 g/mol
LogP3.44
Rot. Bonds7

About 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid

3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid (PubChem CID 135318608) has the molecular formula C27H23BrFN7O5 and a molecular weight of 624.43 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid
PubChem CID135318608
Molecular FormulaC27H23BrFN7O5
Molecular Weight624.43 g/mol
Exact Mass623.09
IUPAC Name3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2c(C(=O)O)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H23BrFN7O5/c1-13(37)24-18-6-15(16-9-30-14(2)31-10-16)7-19(27(40)41)25(18)36(34-24)12-23(38)35-11-17(29)8-20(35)26(39)33-22-5-3-4-21(28)32-22/h3-7,9-10,17,20H,8,11-12H2,1-2H3,(H,40,41)(H,32,33,39)/t17-,20+/m1/s1
InChIKeyYUQKXQBEXPMMDL-XLIONFOSSA-N
XLogP3.44
TPSA160.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid (CID 135318608) is 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2c(C(=O)O)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid?
The InChIKey is YUQKXQBEXPMMDL-XLIONFOSSA-N. The full InChI is InChI=1S/C27H23BrFN7O5/c1-13(37)24-18-6-15(16-9-30-14(2)31-10-16)7-19(27(40)41)25(18)36(34-24)12-23(38)35-11-17(29)8-20(35)26(39)33-22-5-3-4-21(28)32-22/h3-7,9-10,17,20H,8,11-12H2,1-2H3,(H,40,41)(H,32,33,39)/t17-,20+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid?
3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid has a molecular weight of 624.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylic acid is sourced from PubChem (CID 135318608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).