2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid

C27H23BrFN7O5 — CID 126642927

IUPAC2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@@H]2C(=O)Nc2nc(Br)ccc2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H23BrFN7O5/c1-13(37)24-19-7-15(16-9-30-14(2)31-10-16)3-5-20(19)36(34-24)12-23(38)35-11-17(29)8-21(35)26(39)33-25-18(27(40)41)4-6-22(28)32-25/h3-7,9-10,17,21H,8,11-12H2,1-2H3,(H,40,41)(H,32,33,39)/t17-,21-/m1/s1
InChIKeyOJGZGNZZGSPAFP-DYESRHJHSA-N
MW624.43 g/mol
LogP3.44
Rot. Bonds7

About 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid

2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid (PubChem CID 126642927) has the molecular formula C27H23BrFN7O5 and a molecular weight of 624.43 g/mol. Its IUPAC name is 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid
PubChem CID126642927
Molecular FormulaC27H23BrFN7O5
Molecular Weight624.43 g/mol
Exact Mass623.09
IUPAC Name2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@@H]2C(=O)Nc2nc(Br)ccc2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H23BrFN7O5/c1-13(37)24-19-7-15(16-9-30-14(2)31-10-16)3-5-20(19)36(34-24)12-23(38)35-11-17(29)8-21(35)26(39)33-25-18(27(40)41)4-6-22(28)32-25/h3-7,9-10,17,21H,8,11-12H2,1-2H3,(H,40,41)(H,32,33,39)/t17-,21-/m1/s1
InChIKeyOJGZGNZZGSPAFP-DYESRHJHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid (CID 126642927) is 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@@H]2C(=O)Nc2nc(Br)ccc2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid?
The InChIKey is OJGZGNZZGSPAFP-DYESRHJHSA-N. The full InChI is InChI=1S/C27H23BrFN7O5/c1-13(37)24-19-7-15(16-9-30-14(2)31-10-16)3-5-20(19)36(34-24)12-23(38)35-11-17(29)8-21(35)26(39)33-25-18(27(40)41)4-6-22(28)32-25/h3-7,9-10,17,21H,8,11-12H2,1-2H3,(H,40,41)(H,32,33,39)/t17-,21-/m1/s1.
What are the key properties of 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid?
2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-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 2-[[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylic acid is sourced from PubChem (CID 126642927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).