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

C31H27FN6O6S — CID 126623915

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

6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid (PubChem CID 126623915) has the molecular formula C31H27FN6O6S and a molecular weight of 630.66 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]naphthalene-1-sulfonic 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]naphthalene-1-sulfonic acid
• PubChem CID: 126623915
• Molecular Formula: C31H27FN6O6S
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.17
• IUPAC Name: 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H27FN6O6S/c1-17(39)30-25-11-19(21-13-33-18(2)34-14-21)6-9-26(25)38(36-30)16-29(40)37-15-22(32)12-27(37)31(41)35-23-7-8-24-20(10-23)4-3-5-28(24)45(42,43)44/h3-11,13-14,22,27H,12,15-16H2,1-2H3,(H,35,41)(H,42,43,44)/t22-,27+/m1/s1
• InChIKey: NEKIBWCPAZONML-AMGIVPHBSA-N
• XLogP: 3.98
• TPSA: 164.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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]naphthalene-1-sulfonic 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]naphthalene-1-sulfonic acid (CID 126623915) is 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic 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]naphthalene-1-sulfonic 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]naphthalene-1-sulfonic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2)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]naphthalene-1-sulfonic acid?

The InChIKey is NEKIBWCPAZONML-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H27FN6O6S/c1-17(39)30-25-11-19(21-13-33-18(2)34-14-21)6-9-26(25)38(36-30)16-29(40)37-15-22(32)12-27(37)31(41)35-23-7-8-24-20(10-23)4-3-5-28(24)45(42,43)44/h3-11,13-14,22,27H,12,15-16H2,1-2H3,(H,35,41)(H,42,43,44)/t22-,27+/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]naphthalene-1-sulfonic acid?

6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 630.66 g/mol, XLogP of 3.98, 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]naphthalene-1-sulfonic acid is sourced from PubChem (CID 126623915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).