4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

C30H29F2N9O — CID 170440392

About 4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 170440392) has the molecular formula C30H29F2N9O and a molecular weight of 569.62 g/mol. Its IUPAC name is 4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 170440392
• Molecular Formula: C30H29F2N9O
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.25
• IUPAC Name: 4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-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(N5[C@@H]6CC[C@H]5CC(N)C6)nccn34)c(F)cc21
• InChI: InChI=1S/C30H29F2N9O/c1-30(2,42)15-40-25-13-23(32)21(12-24(25)37-38-40)27-26(16-3-4-17(14-33)22(31)9-16)36-29-28(35-7-8-39(27)29)41-19-5-6-20(41)11-18(34)10-19/h3-4,7-9,12-13,18-20,42H,5-6,10-11,15,34H2,1-2H3/t18?,19-,20+
• InChIKey: IXVRAOWZSCSEGZ-IHWFROFDSA-N
• XLogP: 4.19
• TPSA: 134.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (CID 170440392) is 4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-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(N5[C@@H]6CC[C@H]5CC(N)C6)nccn34)c(F)cc21.

What is the InChIKey of 4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The InChIKey is IXVRAOWZSCSEGZ-IHWFROFDSA-N. The full InChI is InChI=1S/C30H29F2N9O/c1-30(2,42)15-40-25-13-23(32)21(12-24(25)37-38-40)27-26(16-3-4-17(14-33)22(31)9-16)36-29-28(35-7-8-39(27)29)41-19-5-6-20(41)11-18(34)10-19/h3-4,7-9,12-13,18-20,42H,5-6,10-11,15,34H2,1-2H3/t18?,19-,20+.

What are the key properties of 4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-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 569.62 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-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 170440392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).