2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid

C27H23BrFN7O5 — CID 126642882

IUPAC2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CC(=O)O)nc3)cc12
InChIInChI=1S/C27H23BrFN7O5/c1-14(37)26-18-7-15(16-10-30-23(31-11-16)9-25(39)40)5-6-19(18)36(34-26)13-24(38)35-12-17(29)8-20(35)27(41)33-22-4-2-3-21(28)32-22/h2-7,10-11,17,20H,8-9,12-13H2,1H3,(H,39,40)(H,32,33,41)/t17-,20+/m1/s1
InChIKeyFXOQNEKZXTWWFR-XLIONFOSSA-N
MW624.43 g/mol
LogP3.06
Rot. Bonds8

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

2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid (PubChem CID 126642882) has the molecular formula C27H23BrFN7O5 and a molecular weight of 624.43 g/mol. Its IUPAC name is 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid
PubChem CID126642882
Molecular FormulaC27H23BrFN7O5
Molecular Weight624.43 g/mol
Exact Mass623.09
IUPAC Name2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CC(=O)O)nc3)cc12
InChIInChI=1S/C27H23BrFN7O5/c1-14(37)26-18-7-15(16-10-30-23(31-11-16)9-25(39)40)5-6-19(18)36(34-26)13-24(38)35-12-17(29)8-20(35)27(41)33-22-4-2-3-21(28)32-22/h2-7,10-11,17,20H,8-9,12-13H2,1H3,(H,39,40)(H,32,33,41)/t17-,20+/m1/s1
InChIKeyFXOQNEKZXTWWFR-XLIONFOSSA-N
XLogP3.06
TPSA160.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic 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 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid (CID 126642882) is 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CC(=O)O)nc3)cc12.
What is the InChIKey of 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid?
The InChIKey is FXOQNEKZXTWWFR-XLIONFOSSA-N. The full InChI is InChI=1S/C27H23BrFN7O5/c1-14(37)26-18-7-15(16-10-30-23(31-11-16)9-25(39)40)5-6-19(18)36(34-26)13-24(38)35-12-17(29)8-20(35)27(41)33-22-4-2-3-21(28)32-22/h2-7,10-11,17,20H,8-9,12-13H2,1H3,(H,39,40)(H,32,33,41)/t17-,20+/m1/s1.
What are the key properties of 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid?
2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid has a molecular weight of 624.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 126642882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).