1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid

C25H24F3N3O4 — CID 156807010

About 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid

1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid (PubChem CID 156807010) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
• PubChem CID: 156807010
• Molecular Formula: C25H24F3N3O4
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.17
• IUPAC Name: 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
• SMILES: CC(C)C[C@H](N[C@@H](c1c(C(=O)O)ccc2oc3ccccc3c12)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C25H24F3N3O4/c1-13(2)11-16(22(32)31-24(12-29)9-10-24)30-21(25(26,27)28)20-15(23(33)34)7-8-18-19(20)14-5-3-4-6-17(14)35-18/h3-8,13,16,21,30H,9-11H2,1-2H3,(H,31,32)(H,33,34)/t16-,21-/m0/s1
• InChIKey: LKAXKFSBTZWJQM-KKSFZXQISA-N
• XLogP: 5.06
• TPSA: 115.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid?

The IUPAC name of 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid (CID 156807010) is 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid.

What is the SMILES notation for 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid?

The canonical SMILES for 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid is CC(C)C[C@H](N[C@@H](c1c(C(=O)O)ccc2oc3ccccc3c12)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid?

The InChIKey is LKAXKFSBTZWJQM-KKSFZXQISA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-13(2)11-16(22(32)31-24(12-29)9-10-24)30-21(25(26,27)28)20-15(23(33)34)7-8-18-19(20)14-5-3-4-6-17(14)35-18/h3-8,13,16,21,30H,9-11H2,1-2H3,(H,31,32)(H,33,34)/t16-,21-/m0/s1.

What are the key properties of 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid?

1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid has a molecular weight of 487.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid is sourced from PubChem (CID 156807010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).