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

C31H31F2N9O — CID 170440406

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

4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 170440406) has the molecular formula C31H31F2N9O and a molecular weight of 583.65 g/mol. Its IUPAC name is 4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 170440406
• Molecular Formula: C31H31F2N9O
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.26
• IUPAC Name: 4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cn1nnc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCC[C@@H](N6CCC6)C5)nccn34)c(F)cc21
• InChI: InChI=1S/C31H31F2N9O/c1-31(2,43)18-42-26-15-24(33)22(14-25(26)37-38-42)28-27(19-6-7-20(16-34)23(32)13-19)36-30-29(35-8-12-41(28)30)40-9-3-5-21(17-40)39-10-4-11-39/h6-8,12-15,21,43H,3-5,9-11,17-18H2,1-2H3/t21-/m1/s1
• InChIKey: HIRWUSLIUINXAD-OAQYLSRUSA-N
• XLogP: 4.40
• TPSA: 111.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (CID 170440406) is 4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is CC(C)(O)Cn1nnc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCC[C@@H](N6CCC6)C5)nccn34)c(F)cc21.

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

The InChIKey is HIRWUSLIUINXAD-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31F2N9O/c1-31(2,43)18-42-26-15-24(33)22(14-25(26)37-38-42)28-27(19-6-7-20(16-34)23(32)13-19)36-30-29(35-8-12-41(28)30)40-9-3-5-21(17-40)39-10-4-11-39/h6-8,12-15,21,43H,3-5,9-11,17-18H2,1-2H3/t21-/m1/s1.

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

4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 583.65 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170440406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).