3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine

C96H87FN26O5 — CID 161338358

About 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine

3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine (PubChem CID 161338358) has the molecular formula C96H87FN26O5 and a molecular weight of 1703.93 g/mol. Its IUPAC name is 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine.

Molecular Properties

• Compound Name: 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine
• PubChem CID: 161338358
• Molecular Formula: C96H87FN26O5
• Molecular Weight: 1703.93 g/mol
• Exact Mass: 1702.73
• IUPAC Name: 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine
• SMILES: CCCCC(C)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.c1ccc(-c2coc3cc(Nc4[nH]nc5ncccc45)ccc23)cc1.c1ccc(-c2coc3cc(Nc4[nH]nc5nccnc45)ccc23)cc1.c1cnc2c(Nc3ccc4c(CCN5CCCC5)noc4c3)n[nH]c2c1.c1cnc2c(Nc3ccc4c(CN5CCCCC5)noc4c3)n[nH]c2c1
• InChI: InChI=1S/C20H14N4O.C19H20FN5O.2C19H20N6O.C19H13N5O/c1-2-5-13(6-3-1)17-12-25-18-11-14(8-9-15(17)18)22-20-16-7-4-10-21-19(16)23-24-20;1-3-4-9-19(2,20)17-13-8-7-12(11-15(13)26-25-17)22-18-16-14(23-24-18)6-5-10-21-16;1-2-10-25(9-1)11-7-15-14-6-5-13(12-17(14)26-24-15)21-19-18-16(22-23-19)4-3-8-20-18;1-2-9-25(10-3-1)12-16-14-7-6-13(11-17(14)26-24-16)21-19-18-15(22-23-19)5-4-8-20-18;1-2-4-12(5-3-1)15-11-25-16-10-13(6-7-14(15)16)22-19-17-18(23-24-19)21-9-8-20-17/h1-12H,(H2,21,22,23,24);5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24);3-6,8,12H,1-2,7,9-11H2,(H2,21,22,23);4-8,11H,1-3,9-10,12H2,(H2,21,22,23);1-11H,(H2,21,22,23,24)
• InChIKey: VMILSUIYSVHBOE-UHFFFAOYSA-N
• XLogP: 22.15
• TPSA: 391.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1703.93
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine?

The IUPAC name of 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine (CID 161338358) is 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine.

What is the SMILES notation for 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine?

The canonical SMILES for 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine is CCCCC(C)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.c1ccc(-c2coc3cc(Nc4[nH]nc5ncccc45)ccc23)cc1.c1ccc(-c2coc3cc(Nc4[nH]nc5nccnc45)ccc23)cc1.c1cnc2c(Nc3ccc4c(CCN5CCCC5)noc4c3)n[nH]c2c1.c1cnc2c(Nc3ccc4c(CN5CCCCC5)noc4c3)n[nH]c2c1.

What is the InChIKey of 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine?

The InChIKey is VMILSUIYSVHBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O.C19H20FN5O.2C19H20N6O.C19H13N5O/c1-2-5-13(6-3-1)17-12-25-18-11-14(8-9-15(17)18)22-20-16-7-4-10-21-19(16)23-24-20;1-3-4-9-19(2,20)17-13-8-7-12(11-15(13)26-25-17)22-18-16-14(23-24-18)6-5-10-21-16;1-2-10-25(9-1)11-7-15-14-6-5-13(12-17(14)26-24-15)21-19-18-16(22-23-19)4-3-8-20-18;1-2-9-25(10-3-1)12-16-14-7-6-13(11-17(14)26-24-16)21-19-18-15(22-23-19)5-4-8-20-18;1-2-4-12(5-3-1)15-11-25-16-10-13(6-7-14(15)16)22-19-17-18(23-24-19)21-9-8-20-17/h1-12H,(H2,21,22,23,24);5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24);3-6,8,12H,1-2,7,9-11H2,(H2,21,22,23);4-8,11H,1-3,9-10,12H2,(H2,21,22,23);1-11H,(H2,21,22,23,24).

What are the key properties of 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine?

3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine has a molecular weight of 1703.93 g/mol, XLogP of 22.15, 21 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorohexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;N-(3-phenyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine;3-(piperidin-1-ylmethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 161338358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).