(2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide

C26H28F4N2OS — CID 142603082

About (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 142603082) has the molecular formula C26H28F4N2OS and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 142603082
• Molecular Formula: C26H28F4N2OS
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.19
• IUPAC Name: (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: C#CC1(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(SC)cc3)cc2)C(F)(F)F)CC1
• InChI: InChI=1S/C26H28F4N2OS/c1-5-25(14-15-25)32-23(33)21(16-24(2,3)27)31-22(26(28,29)30)19-8-6-17(7-9-19)18-10-12-20(34-4)13-11-18/h1,6-13,21-22,31H,14-16H2,2-4H3,(H,32,33)/t21-,22-/m0/s1
• InChIKey: GWXBICAVDMBRGW-VXKWHMMOSA-N
• XLogP: 6.06
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide (CID 142603082) is (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?

The canonical SMILES for (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide is C#CC1(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(SC)cc3)cc2)C(F)(F)F)CC1.

What is the InChIKey of (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?

The InChIKey is GWXBICAVDMBRGW-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H28F4N2OS/c1-5-25(14-15-25)32-23(33)21(16-24(2,3)27)31-22(26(28,29)30)19-8-6-17(7-9-19)18-10-12-20(34-4)13-11-18/h1,6-13,21-22,31H,14-16H2,2-4H3,(H,32,33)/t21-,22-/m0/s1.

What are the key properties of (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?

(2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 492.58 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 142603082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).