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

C27H24FN7O5 — CID 126623580

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

6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 126623580) has the molecular formula C27H24FN7O5 and a molecular weight of 545.53 g/mol. Its IUPAC name is 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 126623580
• Molecular Formula: C27H24FN7O5
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.18
• IUPAC Name: 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(=O)O)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C27H24FN7O5/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-21(19)35(33-25)13-24(37)34-12-18(28)9-22(34)26(38)32-23-5-3-4-20(31-23)27(39)40/h3-8,10-11,18,22H,9,12-13H2,1-2H3,(H,39,40)(H,31,32,38)/t18-,22+/m1/s1
• InChIKey: YFCBIDVOVHCLAT-GCJKJVERSA-N
• XLogP: 2.68
• TPSA: 160.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid (CID 126623580) is 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(=O)O)n2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid?

The InChIKey is YFCBIDVOVHCLAT-GCJKJVERSA-N. The full InChI is InChI=1S/C27H24FN7O5/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-21(19)35(33-25)13-24(37)34-12-18(28)9-22(34)26(38)32-23-5-3-4-20(31-23)27(39)40/h3-8,10-11,18,22H,9,12-13H2,1-2H3,(H,39,40)(H,31,32,38)/t18-,22+/m1/s1.

What are the key properties of 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid?

6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 545.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 126623580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).