4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

C29H28F2N8O — CID 170262637

About 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 170262637) has the molecular formula C29H28F2N8O and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 170262637
• Molecular Formula: C29H28F2N8O
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.24
• IUPAC Name: 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cn1ncc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCC[C@@H](N)C5)nccn34)c(F)cc21
• InChI: InChI=1S/C29H28F2N8O/c1-29(2,40)16-39-24-12-23(31)21(10-19(24)14-35-39)26-25(17-5-6-18(13-32)22(30)11-17)36-28-27(34-7-9-38(26)28)37-8-3-4-20(33)15-37/h5-7,9-12,14,20,40H,3-4,8,15-16,33H2,1-2H3/t20-/m1/s1
• InChIKey: BNUXMHQPFUABSM-HXUWFJFHSA-N
• XLogP: 4.26
• TPSA: 121.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (CID 170262637) is 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCC[C@@H](N)C5)nccn34)c(F)cc21.

What is the InChIKey of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The InChIKey is BNUXMHQPFUABSM-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H28F2N8O/c1-29(2,40)16-39-24-12-23(31)21(10-19(24)14-35-39)26-25(17-5-6-18(13-32)22(30)11-17)36-28-27(34-7-9-38(26)28)37-8-3-4-20(33)15-37/h5-7,9-12,14,20,40H,3-4,8,15-16,33H2,1-2H3/t20-/m1/s1.

What are the key properties of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 542.59 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170262637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).