3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

C21H15F3N8O2 — CID 165166883

About 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (PubChem CID 165166883) has the molecular formula C21H15F3N8O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
• PubChem CID: 165166883
• Molecular Formula: C21H15F3N8O2
• Molecular Weight: 468.40 g/mol
• Exact Mass: 468.13
• IUPAC Name: 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
• SMILES: Nc1[nH]nc2ncc(Nc3ccc(N4C(=O)CN(c5cncc(C(F)(F)F)c5)C4=O)cc3)cc12
• InChI: InChI=1S/C21H15F3N8O2/c22-21(23,24)11-5-15(9-26-7-11)31-10-17(33)32(20(31)34)14-3-1-12(2-4-14)28-13-6-16-18(25)29-30-19(16)27-8-13/h1-9,28H,10H2,(H3,25,27,29,30)
• InChIKey: VSATUXFABQJKQO-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.40
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (CID 165166883) is 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is Nc1[nH]nc2ncc(Nc3ccc(N4C(=O)CN(c5cncc(C(F)(F)F)c5)C4=O)cc3)cc12.

What is the InChIKey of 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?

The InChIKey is VSATUXFABQJKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O2/c22-21(23,24)11-5-15(9-26-7-11)31-10-17(33)32(20(31)34)14-3-1-12(2-4-14)28-13-6-16-18(25)29-30-19(16)27-8-13/h1-9,28H,10H2,(H3,25,27,29,30).

What are the key properties of 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?

3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione has a molecular weight of 468.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165166883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).