6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C28H22BrFN8O5 — CID 126622942

IUPAC6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(=O)O)nn4c3)cc12
InChIInChI=1S/C28H22BrFN8O5/c1-14(39)26-18-7-15(16-10-31-24-9-19(28(42)43)34-38(24)11-16)5-6-20(18)37(35-26)13-25(40)36-12-17(30)8-21(36)27(41)33-23-4-2-3-22(29)32-23/h2-7,9-11,17,21H,8,12-13H2,1H3,(H,42,43)(H,32,33,41)/t17-,21+/m1/s1
InChIKeySTINAHYALAKXNU-UTKZUKDTSA-N
MW649.44 g/mol
LogP3.38
Rot. Bonds7

About 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 126622942) has the molecular formula C28H22BrFN8O5 and a molecular weight of 649.44 g/mol. Its IUPAC name is 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID126622942
Molecular FormulaC28H22BrFN8O5
Molecular Weight649.44 g/mol
Exact Mass648.09
IUPAC Name6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(=O)O)nn4c3)cc12
InChIInChI=1S/C28H22BrFN8O5/c1-14(39)26-18-7-15(16-10-31-24-9-19(28(42)43)34-38(24)11-16)5-6-20(18)37(35-26)13-25(40)36-12-17(30)8-21(36)27(41)33-23-4-2-3-22(29)32-23/h2-7,9-11,17,21H,8,12-13H2,1H3,(H,42,43)(H,32,33,41)/t17-,21+/m1/s1
InChIKeySTINAHYALAKXNU-UTKZUKDTSA-N
XLogP3.38
TPSA164.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-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 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 126622942) is 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(=O)O)nn4c3)cc12.
What is the InChIKey of 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is STINAHYALAKXNU-UTKZUKDTSA-N. The full InChI is InChI=1S/C28H22BrFN8O5/c1-14(39)26-18-7-15(16-10-31-24-9-19(28(42)43)34-38(24)11-16)5-6-20(18)37(35-26)13-25(40)36-12-17(30)8-21(36)27(41)33-23-4-2-3-22(29)32-23/h2-7,9-11,17,21H,8,12-13H2,1H3,(H,42,43)(H,32,33,41)/t17-,21+/m1/s1.
What are the key properties of 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 649.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 126622942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).