(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide

C27H28F3N5O — CID 155536157

About (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide

(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide (PubChem CID 155536157) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide
• PubChem CID: 155536157
• Molecular Formula: C27H28F3N5O
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide
• SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2cncnc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
• InChI: InChI=1S/C27H28F3N5O/c1-18(2)12-24(26(36)34-23(14-31)13-19-6-4-3-5-7-19)35-25(27(28,29)30)21-10-8-20(9-11-21)22-15-32-17-33-16-22/h3-11,15-18,23-25,35H,12-13H2,1-2H3,(H,34,36)/t23-,24-,25-/m0/s1
• InChIKey: UFCFJRDEOIURNU-SDHOMARFSA-N
• XLogP: 5.00
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide (CID 155536157) is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2cncnc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide?

The InChIKey is UFCFJRDEOIURNU-SDHOMARFSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-18(2)12-24(26(36)34-23(14-31)13-19-6-4-3-5-7-19)35-25(27(28,29)30)21-10-8-20(9-11-21)22-15-32-17-33-16-22/h3-11,15-18,23-25,35H,12-13H2,1-2H3,(H,34,36)/t23-,24-,25-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide?

(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide has a molecular weight of 495.55 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-5-ylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 155536157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).