(2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide

C28H28ClF3N4O3S — CID 87345560

About (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 87345560) has the molecular formula C28H28ClF3N4O3S and a molecular weight of 593.07 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
• PubChem CID: 87345560
• Molecular Formula: C28H28ClF3N4O3S
• Molecular Weight: 593.07 g/mol
• Exact Mass: 592.15
• IUPAC Name: (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
• SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
• InChI: InChI=1S/C28H28ClF3N4O3S/c1-17(2)14-24(27(37)34-13-12-33)36-26(28(30,31)32)20-6-4-19(5-7-20)25-23(15-21(29)16-35-25)18-8-10-22(11-9-18)40(3,38)39/h4-11,15-17,24,26,36H,13-14H2,1-3H3,(H,34,37)/t24-,26-/m0/s1
• InChIKey: KFTOZLKMQWOXGZ-AHWVRZQESA-N
• XLogP: 5.72
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.07
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 87345560) is (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N.

What is the InChIKey of (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?

The InChIKey is KFTOZLKMQWOXGZ-AHWVRZQESA-N. The full InChI is InChI=1S/C28H28ClF3N4O3S/c1-17(2)14-24(27(37)34-13-12-33)36-26(28(30,31)32)20-6-4-19(5-7-20)25-23(15-21(29)16-35-25)18-8-10-22(11-9-18)40(3,38)39/h4-11,15-17,24,26,36H,13-14H2,1-3H3,(H,34,37)/t24-,26-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?

(2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 593.07 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 87345560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).