(2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C26H24BrFN8O3 — CID 126623909

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(Nc3cnc(C)nc3)cc12
InChIInChI=1S/C26H24BrFN8O3/c1-14(37)25-19-9-17(31-18-10-29-15(2)30-11-18)6-7-20(19)36(34-25)13-24(38)35-12-16(28)8-21(35)26(39)33-23-5-3-4-22(27)32-23/h3-7,9-11,16,21,31H,8,12-13H2,1-2H3,(H,32,33,39)/t16-,21+/m1/s1
InChIKeyKUKXSPJBEIGCPJ-IERDGZPVSA-N
MW595.43 g/mol
LogP3.82
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623909) has the molecular formula C26H24BrFN8O3 and a molecular weight of 595.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623909
Molecular FormulaC26H24BrFN8O3
Molecular Weight595.43 g/mol
Exact Mass594.11
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(Nc3cnc(C)nc3)cc12
InChIInChI=1S/C26H24BrFN8O3/c1-14(37)25-19-9-17(31-18-10-29-15(2)30-11-18)6-7-20(19)36(34-25)13-24(38)35-12-16(28)8-21(35)26(39)33-23-5-3-4-22(27)32-23/h3-7,9-11,16,21,31H,8,12-13H2,1-2H3,(H,32,33,39)/t16-,21+/m1/s1
InChIKeyKUKXSPJBEIGCPJ-IERDGZPVSA-N
XLogP3.82
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623909) is (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(Nc3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is KUKXSPJBEIGCPJ-IERDGZPVSA-N. The full InChI is InChI=1S/C26H24BrFN8O3/c1-14(37)25-19-9-17(31-18-10-29-15(2)30-11-18)6-7-20(19)36(34-25)13-24(38)35-12-16(28)8-21(35)26(39)33-23-5-3-4-22(27)32-23/h3-7,9-11,16,21,31H,8,12-13H2,1-2H3,(H,32,33,39)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 595.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).