N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

C85H80F5N25O5 — CID 161331815

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

N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 161331815) has the molecular formula C85H80F5N25O5 and a molecular weight of 1626.73 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
• PubChem CID: 161331815
• Molecular Formula: C85H80F5N25O5
• Molecular Weight: 1626.73 g/mol
• Exact Mass: 1625.67
• IUPAC Name: N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
• SMILES: CC(C)(C)CCc1noc2cc(Nc3n[nH]c4cccnc34)ccc12.CC(F)(F)c1coc2cc(Nc3[nH]nc4ncc(F)cc34)ccc12.CC(F)(F)c1coc2cc(Nc3[nH]nc4nccnc34)ccc12.CCC(CC)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12.CCC(CC)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12
• InChI: InChI=1S/C19H21N5O.C18H19N5O.C17H18N6O.C16H11F3N4O.C15H11F2N5O/c1-19(2,3)9-8-14-13-7-6-12(11-16(13)25-24-14)21-18-17-15(22-23-18)5-4-10-20-17;1-3-11(4-2)16-13-8-7-12(10-15(13)24-23-16)20-18-14-6-5-9-19-17(14)21-22-18;1-3-10(4-2)14-12-6-5-11(9-13(12)24-23-14)20-17-15-16(21-22-17)19-8-7-18-15;1-16(18,19)12-7-24-13-5-9(2-3-10(12)13)21-15-11-4-8(17)6-20-14(11)22-23-15;1-15(16,17)10-7-23-11-6-8(2-3-9(10)11)20-14-12-13(21-22-14)19-5-4-18-12/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,23);5-11H,3-4H2,1-2H3,(H2,19,20,21,22);5-10H,3-4H2,1-2H3,(H2,19,20,21,22);2-7H,1H3,(H2,20,21,22,23);2-7H,1H3,(H2,19,20,21,22)
• InChIKey: VLNDDALKEXOGDO-UHFFFAOYSA-N
• XLogP: 22.36
• TPSA: 398.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1626.73
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 161331815) is N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

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

The canonical SMILES for N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CC(C)(C)CCc1noc2cc(Nc3n[nH]c4cccnc34)ccc12.CC(F)(F)c1coc2cc(Nc3[nH]nc4ncc(F)cc34)ccc12.CC(F)(F)c1coc2cc(Nc3[nH]nc4nccnc34)ccc12.CCC(CC)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12.CCC(CC)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12.

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

The InChIKey is VLNDDALKEXOGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.C18H19N5O.C17H18N6O.C16H11F3N4O.C15H11F2N5O/c1-19(2,3)9-8-14-13-7-6-12(11-16(13)25-24-14)21-18-17-15(22-23-18)5-4-10-20-17;1-3-11(4-2)16-13-8-7-12(10-15(13)24-23-16)20-18-14-6-5-9-19-17(14)21-22-18;1-3-10(4-2)14-12-6-5-11(9-13(12)24-23-14)20-17-15-16(21-22-17)19-8-7-18-15;1-16(18,19)12-7-24-13-5-9(2-3-10(12)13)21-15-11-4-8(17)6-20-14(11)22-23-15;1-15(16,17)10-7-23-11-6-8(2-3-9(10)11)20-14-12-13(21-22-14)19-5-4-18-12/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,23);5-11H,3-4H2,1-2H3,(H2,19,20,21,22);5-10H,3-4H2,1-2H3,(H2,19,20,21,22);2-7H,1H3,(H2,20,21,22,23);2-7H,1H3,(H2,19,20,21,22).

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

N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 1626.73 g/mol, XLogP of 22.36, 20 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine;3-(3,3-dimethylbutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 161331815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).