3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine

C22H19FN8 — CID 172807847

About 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine

3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (PubChem CID 172807847) has the molecular formula C22H19FN8 and a molecular weight of 414.45 g/mol. Its IUPAC name is 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
• PubChem CID: 172807847
• Molecular Formula: C22H19FN8
• Molecular Weight: 414.45 g/mol
• Exact Mass: 414.17
• IUPAC Name: 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
• SMILES: CCC1(c2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2N=[N+]=[N-])CC1
• InChI: InChI=1S/C22H19FN8/c1-2-22(9-10-22)16-12-26-20(27-19(16)28-30-24)18-15-7-5-11-25-21(15)31(29-18)13-14-6-3-4-8-17(14)23/h3-8,11-12H,2,9-10,13H2,1H3
• InChIKey: RTJSEVVLHPOZCC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 105.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.45
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?

The IUPAC name of 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (CID 172807847) is 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.

What is the SMILES notation for 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?

The canonical SMILES for 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is CCC1(c2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2N=[N+]=[N-])CC1.

What is the InChIKey of 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?

The InChIKey is RTJSEVVLHPOZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8/c1-2-22(9-10-22)16-12-26-20(27-19(16)28-30-24)18-15-7-5-11-25-21(15)31(29-18)13-14-6-3-4-8-17(14)23/h3-8,11-12H,2,9-10,13H2,1H3.

What are the key properties of 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?

3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine has a molecular weight of 414.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-azido-5-(1-ethylcyclopropyl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 172807847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).