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

C26H21F2N7O — CID 171743769

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

4-[4-(4-aminopiperidin-1-yl)-7-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-3H-imidazo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile (PubChem CID 171743769) has the molecular formula C26H21F2N7O and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[4-(4-aminopiperidin-1-yl)-7-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-3H-imidazo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-aminopiperidin-1-yl)-7-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-3H-imidazo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile
• PubChem CID: 171743769
• Molecular Formula: C26H21F2N7O
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.18
• IUPAC Name: 4-[4-(4-aminopiperidin-1-yl)-7-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-3H-imidazo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile
• SMILES: Cc1noc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)c4[nH]cnc34)c(F)cc12
• InChI: InChI=1S/C26H21F2N7O/c1-13-17-9-20(28)18(10-21(17)36-34-13)22-23(14-2-3-15(11-29)19(27)8-14)33-26(25-24(22)31-12-32-25)35-6-4-16(30)5-7-35/h2-3,8-10,12,16H,4-7,30H2,1H3,(H,31,32)
• InChIKey: KSEPJTPXEULXOQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 120.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-aminopiperidin-1-yl)-7-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-3H-imidazo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile (CID 171743769) is 4-[4-(4-aminopiperidin-1-yl)-7-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-3H-imidazo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[4-(4-aminopiperidin-1-yl)-7-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-3H-imidazo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile is Cc1noc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)c4[nH]cnc34)c(F)cc12.

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

The InChIKey is KSEPJTPXEULXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O/c1-13-17-9-20(28)18(10-21(17)36-34-13)22-23(14-2-3-15(11-29)19(27)8-14)33-26(25-24(22)31-12-32-25)35-6-4-16(30)5-7-35/h2-3,8-10,12,16H,4-7,30H2,1H3,(H,31,32).

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

4-[4-(4-aminopiperidin-1-yl)-7-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-3H-imidazo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile has a molecular weight of 485.50 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminopiperidin-1-yl)-7-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-3H-imidazo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171743769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).