4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C30H30F5N11O2 — CID 167010248

About 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 167010248) has the molecular formula C30H30F5N11O2 and a molecular weight of 671.64 g/mol. Its IUPAC name is 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• PubChem CID: 167010248
• Molecular Formula: C30H30F5N11O2
• Molecular Weight: 671.64 g/mol
• Exact Mass: 671.25
• IUPAC Name: 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(COc2ccc(F)c(N3CCN(Cc4nc(/C=C(\N)c5n[nH]c(C(F)(F)F)n5)c(N)n4CC4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H30F5N11O2/c31-20-3-4-25(48-16-18-2-1-17(13-36)11-21(18)32)40-28(20)45-8-6-44(7-9-45)15-24-39-23(26(38)46(24)14-19-5-10-47-19)12-22(37)27-41-29(43-42-27)30(33,34)35/h1-4,11-12,19H,5-10,14-16,37-38H2,(H,41,42,43)/b22-12-
• InChIKey: SGDBAJLZMPUKAU-UUYOSTAYSA-N
• XLogP: 3.29
• TPSA: 173.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.64
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 167010248) is 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2ccc(F)c(N3CCN(Cc4nc(/C=C(\N)c5n[nH]c(C(F)(F)F)n5)c(N)n4CC4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The InChIKey is SGDBAJLZMPUKAU-UUYOSTAYSA-N. The full InChI is InChI=1S/C30H30F5N11O2/c31-20-3-4-25(48-16-18-2-1-17(13-36)11-21(18)32)40-28(20)45-8-6-44(7-9-45)15-24-39-23(26(38)46(24)14-19-5-10-47-19)12-22(37)27-41-29(43-42-27)30(33,34)35/h1-4,11-12,19H,5-10,14-16,37-38H2,(H,41,42,43)/b22-12-.

What are the key properties of 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 671.64 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 167010248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).