4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile

C27H23F2N7O — CID 165141463

About 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile

4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile (PubChem CID 165141463) has the molecular formula C27H23F2N7O and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile
• PubChem CID: 165141463
• Molecular Formula: C27H23F2N7O
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.19
• IUPAC Name: 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile
• SMILES: Cc1noc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)c4c3cnn4C)c(F)cc12
• InChI: InChI=1S/C27H23F2N7O/c1-14-18-10-22(29)19(11-23(18)37-34-14)24-20-13-32-35(2)26(20)27(36-7-5-17(31)6-8-36)33-25(24)15-3-4-16(12-30)21(28)9-15/h3-4,9-11,13,17H,5-8,31H2,1-2H3
• InChIKey: GLEQLXNNESNOMU-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 109.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile (CID 165141463) is 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile is Cc1noc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)c4c3cnn4C)c(F)cc12.

What is the InChIKey of 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile?

The InChIKey is GLEQLXNNESNOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O/c1-14-18-10-22(29)19(11-23(18)37-34-14)24-20-13-32-35(2)26(20)27(36-7-5-17(31)6-8-36)33-25(24)15-3-4-16(12-30)21(28)9-15/h3-4,9-11,13,17H,5-8,31H2,1-2H3.

What are the key properties of 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile?

4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile has a molecular weight of 499.53 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(4-aminopiperidin-1-yl)-4-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-1-methylpyrazolo[3,4-c]pyridin-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 165141463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).