N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide

C28H27FN6O5S — CID 139314386

About N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide

N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 139314386) has the molecular formula C28H27FN6O5S and a molecular weight of 578.63 g/mol. Its IUPAC name is N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 139314386
• Molecular Formula: C28H27FN6O5S
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.17
• IUPAC Name: N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H27FN6O5S/c1-17(36)28-23-10-19(20-12-30-18(2)31-13-20)8-9-24(23)35(33-28)16-27(38)34-15-21(29)11-25(34)26(37)14-32-41(39,40)22-6-4-3-5-7-22/h3-10,12-13,21,25,32H,11,14-16H2,1-2H3/t21-,25+/m1/s1
• InChIKey: NJDOWTPMZWMTAR-BWKNWUBXSA-N
• XLogP: 2.49
• TPSA: 144.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide (CID 139314386) is N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is NJDOWTPMZWMTAR-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H27FN6O5S/c1-17(36)28-23-10-19(20-12-30-18(2)31-13-20)8-9-24(23)35(33-28)16-27(38)34-15-21(29)11-25(34)26(37)14-32-41(39,40)22-6-4-3-5-7-22/h3-10,12-13,21,25,32H,11,14-16H2,1-2H3/t21-,25+/m1/s1.

What are the key properties of N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide?

N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 578.63 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 139314386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).