3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

C89H88F6N26O5 — CID 157064129

About 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 157064129) has the molecular formula C89H88F6N26O5 and a molecular weight of 1715.85 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

• Compound Name: 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
• PubChem CID: 157064129
• Molecular Formula: C89H88F6N26O5
• Molecular Weight: 1715.85 g/mol
• Exact Mass: 1714.73
• IUPAC Name: 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
• SMILES: CC(C)(C)C(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.CC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncc(F)cc34)cc(F)c12.CC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncccc34)cc(F)c12.CC(C)(C)Cc1noc2cc(Nc3[nH]nc4nccnc34)cc(F)c12.CCCCC(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
• InChI: InChI=1S/C18H17F2N5O.3C18H18FN5O.C17H17FN6O/c1-18(2,3)7-13-15-12(20)5-10(6-14(15)26-25-13)22-17-11-4-9(19)8-21-16(11)23-24-17;1-18(2,3)16(19)14-11-7-6-10(9-13(11)25-24-14)21-17-15-12(22-23-17)5-4-8-20-15;1-18(2,3)9-13-15-12(19)7-10(8-14(15)25-24-13)21-17-11-5-4-6-20-16(11)22-23-17;1-2-3-5-13(19)16-12-8-7-11(10-15(12)25-24-16)21-18-17-14(22-23-18)6-4-9-20-17;1-17(2,3)8-11-13-10(18)6-9(7-12(13)25-24-11)21-16-14-15(22-23-16)20-5-4-19-14/h4-6,8H,7H2,1-3H3,(H2,21,22,23,24);4-9,16H,1-3H3,(H2,21,22,23);4-8H,9H2,1-3H3,(H2,20,21,22,23);4,6-10,13H,2-3,5H2,1H3,(H2,21,22,23);4-7H,8H2,1-3H3,(H2,20,21,22,23)
• InChIKey: ABRDJGDQRJXOHM-UHFFFAOYSA-N
• XLogP: 23.19
• TPSA: 411.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.85
LogP ≤ 5	23.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?

The IUPAC name of 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 157064129) is 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?

The canonical SMILES for 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CC(C)(C)C(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.CC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncc(F)cc34)cc(F)c12.CC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncccc34)cc(F)c12.CC(C)(C)Cc1noc2cc(Nc3[nH]nc4nccnc34)cc(F)c12.CCCCC(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.

What is the InChIKey of 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?

The InChIKey is ABRDJGDQRJXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O.3C18H18FN5O.C17H17FN6O/c1-18(2,3)7-13-15-12(20)5-10(6-14(15)26-25-13)22-17-11-4-9(19)8-21-16(11)23-24-17;1-18(2,3)16(19)14-11-7-6-10(9-13(11)25-24-14)21-17-15-12(22-23-17)5-4-8-20-15;1-18(2,3)9-13-15-12(19)7-10(8-14(15)25-24-13)21-17-11-5-4-6-20-16(11)22-23-17;1-2-3-5-13(19)16-12-8-7-11(10-15(12)25-24-16)21-18-17-14(22-23-18)6-4-9-20-17;1-17(2,3)8-11-13-10(18)6-9(7-12(13)25-24-11)21-16-14-15(22-23-16)20-5-4-19-14/h4-6,8H,7H2,1-3H3,(H2,21,22,23,24);4-9,16H,1-3H3,(H2,21,22,23);4-8H,9H2,1-3H3,(H2,20,21,22,23);4,6-10,13H,2-3,5H2,1H3,(H2,21,22,23);4-7H,8H2,1-3H3,(H2,20,21,22,23).

What are the key properties of 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?

3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 1715.85 g/mol, XLogP of 23.19, 18 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 157064129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).