N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide

C28H27F3N2O5S — CID 159023999

About N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide

N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide (PubChem CID 159023999) has the molecular formula C28H27F3N2O5S and a molecular weight of 560.59 g/mol. Its IUPAC name is N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 159023999
• Molecular Formula: C28H27F3N2O5S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.16
• IUPAC Name: N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide
• SMILES: C#CC1(NC(=O)[C@H](CC(C)C)NC(=O)c2oc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3c2C(F)(F)F)CC1
• InChI: InChI=1S/C28H27F3N2O5S/c1-5-27(12-13-27)33-25(34)21(14-16(2)3)32-26(35)24-23(28(29,30)31)20-11-8-18(15-22(20)38-24)17-6-9-19(10-7-17)39(4,36)37/h1,6-11,15-16,21H,12-14H2,2-4H3,(H,32,35)(H,33,34)/t21-/m0/s1
• InChIKey: RJTGEVYBHYKTFV-NRFANRHFSA-N
• XLogP: 4.95
• TPSA: 105.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide (CID 159023999) is N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide is C#CC1(NC(=O)[C@H](CC(C)C)NC(=O)c2oc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3c2C(F)(F)F)CC1.

What is the InChIKey of N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide?

The InChIKey is RJTGEVYBHYKTFV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27F3N2O5S/c1-5-27(12-13-27)33-25(34)21(14-16(2)3)32-26(35)24-23(28(29,30)31)20-11-8-18(15-22(20)38-24)17-6-9-19(10-7-17)39(4,36)37/h1,6-11,15-16,21H,12-14H2,2-4H3,(H,32,35)(H,33,34)/t21-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide?

N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide has a molecular weight of 560.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 159023999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).