4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

C26H21F4N9 — CID 170440431

About 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 170440431) has the molecular formula C26H21F4N9 and a molecular weight of 535.51 g/mol. Its IUPAC name is 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 170440431
• Molecular Formula: C26H21F4N9
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.19
• IUPAC Name: 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
• SMILES: CN[C@H]1CN(c2nccn3c(-c4cc5nnn(C)c5cc4F)c(-c4ccc(C#N)c(F)c4)nc23)CCC1(F)F
• InChI: InChI=1S/C26H21F4N9/c1-32-21-13-38(7-5-26(21,29)30)24-25-34-22(14-3-4-15(12-31)17(27)9-14)23(39(25)8-6-33-24)16-10-19-20(11-18(16)28)37(2)36-35-19/h3-4,6,8-11,21,32H,5,7,13H2,1-2H3/t21-/m0/s1
• InChIKey: SABAJKSIIJNYPK-NRFANRHFSA-N
• XLogP: 3.93
• TPSA: 99.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (CID 170440431) is 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is CN[C@H]1CN(c2nccn3c(-c4cc5nnn(C)c5cc4F)c(-c4ccc(C#N)c(F)c4)nc23)CCC1(F)F.

What is the InChIKey of 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

The InChIKey is SABAJKSIIJNYPK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21F4N9/c1-32-21-13-38(7-5-26(21,29)30)24-25-34-22(14-3-4-15(12-31)17(27)9-14)23(39(25)8-6-33-24)16-10-19-20(11-18(16)28)37(2)36-35-19/h3-4,6,8-11,21,32H,5,7,13H2,1-2H3/t21-/m0/s1.

What are the key properties of 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?

4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 535.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170440431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).