2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid

C27H26N6O5S — CID 88574905

About 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid

2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid (PubChem CID 88574905) has the molecular formula C27H26N6O5S and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid
• PubChem CID: 88574905
• Molecular Formula: C27H26N6O5S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid
• SMILES: Cc1cc(C(=O)Nc2cccc(-c3cc(C(=O)N=S(C)(=O)c4cccc(CC(=O)O)c4)cnc3N)c2)n(C)n1
• InChI: InChI=1S/C27H26N6O5S/c1-16-10-23(33(2)31-16)27(37)30-20-8-5-7-18(13-20)22-14-19(15-29-25(22)28)26(36)32-39(3,38)21-9-4-6-17(11-21)12-24(34)35/h4-11,13-15H,12H2,1-3H3,(H2,28,29)(H,30,37)(H,34,35)
• InChIKey: RRYKVZAGGDOXLG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 169.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid (CID 88574905) is 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid is Cc1cc(C(=O)Nc2cccc(-c3cc(C(=O)N=S(C)(=O)c4cccc(CC(=O)O)c4)cnc3N)c2)n(C)n1.

What is the InChIKey of 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid?

The InChIKey is RRYKVZAGGDOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5S/c1-16-10-23(33(2)31-16)27(37)30-20-8-5-7-18(13-20)22-14-19(15-29-25(22)28)26(36)32-39(3,38)21-9-4-6-17(11-21)12-24(34)35/h4-11,13-15H,12H2,1-3H3,(H2,28,29)(H,30,37)(H,34,35).

What are the key properties of 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid?

2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid has a molecular weight of 546.61 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[N-[6-amino-5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]acetic acid is sourced from PubChem (CID 88574905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).