4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

C26H25F3N8 — CID 170262066

About 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 170262066) has the molecular formula C26H25F3N8 and a molecular weight of 506.54 g/mol. Its IUPAC name is 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 170262066
• Molecular Formula: C26H25F3N8
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
• SMILES: CNc1cc(F)c(-c2c(-c3ccc(C#N)c(F)c3)nc3c(N4CC[C@@H](F)[C@@H](NC)C4)nccn23)cc1N
• InChI: InChI=1S/C26H25F3N8/c1-32-21-11-19(29)16(10-20(21)31)24-23(14-3-4-15(12-30)18(28)9-14)35-26-25(34-6-8-37(24)26)36-7-5-17(27)22(13-36)33-2/h3-4,6,8-11,17,22,32-33H,5,7,13,31H2,1-2H3/t17-,22+/m1/s1
• InChIKey: LTORTNBXAIQHRC-VGSWGCGISA-N
• XLogP: 3.97
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (CID 170262066) is 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is CNc1cc(F)c(-c2c(-c3ccc(C#N)c(F)c3)nc3c(N4CC[C@@H](F)[C@@H](NC)C4)nccn23)cc1N.

What is the InChIKey of 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The InChIKey is LTORTNBXAIQHRC-VGSWGCGISA-N. The full InChI is InChI=1S/C26H25F3N8/c1-32-21-11-19(29)16(10-20(21)31)24-23(14-3-4-15(12-30)18(28)9-14)35-26-25(34-6-8-37(24)26)36-7-5-17(27)22(13-36)33-2/h3-4,6,8-11,17,22,32-33H,5,7,13,31H2,1-2H3/t17-,22+/m1/s1.

What are the key properties of 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 506.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170262066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).