6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile

C29H25F2N7O2 — CID 135339839

About 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile

6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile (PubChem CID 135339839) has the molecular formula C29H25F2N7O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile
• PubChem CID: 135339839
• Molecular Formula: C29H25F2N7O2
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.20
• IUPAC Name: 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile
• SMILES: CC(C)(O)Cn1nnc2cc(-c3ccc(C(=O)N4CCC(N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(C#N)c21
• InChI: InChI=1S/C29H25F2N7O2/c1-29(2,40)15-38-27-23(13-33)26(31)22(11-25(27)35-36-38)20-6-5-17(28(39)37-8-7-19(34)14-37)9-21(20)16-3-4-18(12-32)24(30)10-16/h3-6,9-11,19,40H,7-8,14-15,34H2,1-2H3
• InChIKey: ZAVRGZPIDDGZPR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 144.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile?

The IUPAC name of 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile (CID 135339839) is 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile.

What is the SMILES notation for 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile?

The canonical SMILES for 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile is CC(C)(O)Cn1nnc2cc(-c3ccc(C(=O)N4CCC(N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(C#N)c21.

What is the InChIKey of 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile?

The InChIKey is ZAVRGZPIDDGZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O2/c1-29(2,40)15-38-27-23(13-33)26(31)22(11-25(27)35-36-38)20-6-5-17(28(39)37-8-7-19(34)14-37)9-21(20)16-3-4-18(12-32)24(30)10-16/h3-6,9-11,19,40H,7-8,14-15,34H2,1-2H3.

What are the key properties of 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile?

6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile has a molecular weight of 541.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile is sourced from PubChem (CID 135339839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).