[7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate

C25H22BrF3N4O4 — CID 175300377

About [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate

[7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 175300377) has the molecular formula C25H22BrF3N4O4 and a molecular weight of 579.37 g/mol. Its IUPAC name is [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 175300377
• Molecular Formula: C25H22BrF3N4O4
• Molecular Weight: 579.37 g/mol
• Exact Mass: 578.08
• IUPAC Name: [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)C[C@H](NC(=O)c1ccc2c([nH]c3cc(Br)ccc32)c1OC(=O)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C25H22BrF3N4O4/c1-12(2)9-18(22(35)33-24(11-30)7-8-24)32-21(34)16-6-5-15-14-4-3-13(26)10-17(14)31-19(15)20(16)37-23(36)25(27,28)29/h3-6,10,12,18,31H,7-9H2,1-2H3,(H,32,34)(H,33,35)/t18-/m0/s1
• InChIKey: KZGHBQXEQCCNBA-SFHVURJKSA-N
• XLogP: 4.87
• TPSA: 124.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.37
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate (CID 175300377) is [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate is CC(C)C[C@H](NC(=O)c1ccc2c([nH]c3cc(Br)ccc32)c1OC(=O)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is KZGHBQXEQCCNBA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22BrF3N4O4/c1-12(2)9-18(22(35)33-24(11-30)7-8-24)32-21(34)16-6-5-15-14-4-3-13(26)10-17(14)31-19(15)20(16)37-23(36)25(27,28)29/h3-6,10,12,18,31H,7-9H2,1-2H3,(H,32,34)(H,33,35)/t18-/m0/s1.

What are the key properties of [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate?

[7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 579.37 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175300377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).