4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

C27H25F3N6O2S — CID 171990565

About 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 171990565) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 171990565
• Molecular Formula: C27H25F3N6O2S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CC(C)(CO)n1nnc2cc(-c3sc(C(=O)N4CCCNCC4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
• InChI: InChI=1S/C27H25F3N6O2S/c1-27(2,14-37)36-24-20(33-34-36)11-18(22(29)23(24)30)25-17(15-4-5-16(13-31)19(28)10-15)12-21(39-25)26(38)35-8-3-6-32-7-9-35/h4-5,10-12,32,37H,3,6-9,14H2,1-2H3
• InChIKey: CUQBCDMZUAVLTJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 171990565) is 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is CC(C)(CO)n1nnc2cc(-c3sc(C(=O)N4CCCNCC4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21.

What is the InChIKey of 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is CUQBCDMZUAVLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c1-27(2,14-37)36-24-20(33-34-36)11-18(22(29)23(24)30)25-17(15-4-5-16(13-31)19(28)10-15)12-21(39-25)26(38)35-8-3-6-32-7-9-35/h4-5,10-12,32,37H,3,6-9,14H2,1-2H3.

What are the key properties of 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 554.60 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1,4-diazepane-1-carbonyl)-2-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171990565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).