(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

C26H30F3N5O3 — CID 135169055

About (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (PubChem CID 135169055) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
• PubChem CID: 135169055
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
• SMILES: CN(C(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C26H30F3N5O3/c1-33(18-10-6-3-7-11-18)24(36)21-19(14-16-12-13-31-20(30)15-16)23(35)34(21)25(37)32-22(26(27,28)29)17-8-4-2-5-9-17/h3,6-7,10-13,15,17,19,21-22H,2,4-5,8-9,14H2,1H3,(H2,30,31)(H,32,37)/t19?,21-,22-/m0/s1
• InChIKey: AVJCQKIUMIYJOP-GFUWAVFVSA-N
• XLogP: 3.92
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?

The IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (CID 135169055) is (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is CN(C(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F)c1ccccc1.

What is the InChIKey of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?

The InChIKey is AVJCQKIUMIYJOP-GFUWAVFVSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-33(18-10-6-3-7-11-18)24(36)21-19(14-16-12-13-31-20(30)15-16)23(35)34(21)25(37)32-22(26(27,28)29)17-8-4-2-5-9-17/h3,6-7,10-13,15,17,19,21-22H,2,4-5,8-9,14H2,1H3,(H2,30,31)(H,32,37)/t19?,21-,22-/m0/s1.

What are the key properties of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?

(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide has a molecular weight of 517.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 135169055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).