(E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

C27H25BrN6O — CID 25019963

About (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

(E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (PubChem CID 25019963) has the molecular formula C27H25BrN6O and a molecular weight of 529.44 g/mol. Its IUPAC name is (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
• PubChem CID: 25019963
• Molecular Formula: C27H25BrN6O
• Molecular Weight: 529.44 g/mol
• Exact Mass: 528.13
• IUPAC Name: (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
• SMILES: Cn1cc(/C(=C\c2[nH]nc3ncccc23)C(=O)N[C@H](CN)Cc2ccccc2)c2cc(Br)ccc21
• InChI: InChI=1S/C27H25BrN6O/c1-34-16-23(21-13-18(28)9-10-25(21)34)22(14-24-20-8-5-11-30-26(20)33-32-24)27(35)31-19(15-29)12-17-6-3-2-4-7-17/h2-11,13-14,16,19H,12,15,29H2,1H3,(H,31,35)(H,30,32,33)/b22-14+/t19-/m0/s1
• InChIKey: KQGNBXZHYRCZTJ-KWJZBXMYSA-N
• XLogP: 4.44
• TPSA: 101.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.44
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (CID 25019963) is (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is Cn1cc(/C(=C\c2[nH]nc3ncccc23)C(=O)N[C@H](CN)Cc2ccccc2)c2cc(Br)ccc21.

What is the InChIKey of (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?

The InChIKey is KQGNBXZHYRCZTJ-KWJZBXMYSA-N. The full InChI is InChI=1S/C27H25BrN6O/c1-34-16-23(21-13-18(28)9-10-25(21)34)22(14-24-20-8-5-11-30-26(20)33-32-24)27(35)31-19(15-29)12-17-6-3-2-4-7-17/h2-11,13-14,16,19H,12,15,29H2,1H3,(H,31,35)(H,30,32,33)/b22-14+/t19-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?

(E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 529.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 25019963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).