(2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C29H30F4N4O3S — CID 42635483

About (2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 42635483) has the molecular formula C29H30F4N4O3S and a molecular weight of 590.64 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 42635483
• Molecular Formula: C29H30F4N4O3S
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.20
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccncc1
• InChI: InChI=1S/C29H30F4N4O3S/c1-28(2,30)17-25(27(38)36-23(18-34)16-19-12-14-35-15-13-19)37-26(29(31,32)33)22-6-4-20(5-7-22)21-8-10-24(11-9-21)41(3,39)40/h4-15,23,25-26,37H,16-17H2,1-3H3,(H,36,38)/t23-,25-,26-/m0/s1
• InChIKey: PXAFUBGFZCXLCE-RNXOBYDBSA-N
• XLogP: 5.10
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 42635483) is (2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

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

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccncc1.

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

The InChIKey is PXAFUBGFZCXLCE-RNXOBYDBSA-N. The full InChI is InChI=1S/C29H30F4N4O3S/c1-28(2,30)17-25(27(38)36-23(18-34)16-19-12-14-35-15-13-19)37-26(29(31,32)33)22-6-4-20(5-7-22)21-8-10-24(11-9-21)41(3,39)40/h4-15,23,25-26,37H,16-17H2,1-3H3,(H,36,38)/t23-,25-,26-/m0/s1.

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

(2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 590.64 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 42635483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).