(3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C36H42F3N5O5 — CID 176789646

About (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 176789646) has the molecular formula C36H42F3N5O5 and a molecular weight of 681.76 g/mol. Its IUPAC name is (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 176789646
• Molecular Formula: C36H42F3N5O5
• Molecular Weight: 681.76 g/mol
• Exact Mass: 681.31
• IUPAC Name: (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• SMILES: COC1CN(CCc2cn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)c4nccn4c3)c(=O)cc2C(F)(F)F)C1
• InChI: InChI=1S/C36H42F3N5O5/c1-21(2)13-30(44-18-24(9-11-42-19-26(20-42)49-5)28(15-31(44)45)36(37,38)39)35(48)41-29(16-32(46)47)25-14-27(34-40-10-12-43(34)17-25)33-22(3)7-6-8-23(33)4/h6-8,10,12,14-15,17-18,21,26,29-30H,9,11,13,16,19-20H2,1-5H3,(H,41,48)(H,46,47)/t29-,30+/m0/s1
• InChIKey: OZPGJMIERBIWAS-XZWHSSHBSA-N
• XLogP: 5.59
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.76
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 176789646) is (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is COC1CN(CCc2cn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)c4nccn4c3)c(=O)cc2C(F)(F)F)C1.

What is the InChIKey of (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The InChIKey is OZPGJMIERBIWAS-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H42F3N5O5/c1-21(2)13-30(44-18-24(9-11-42-19-26(20-42)49-5)28(15-31(44)45)36(37,38)39)35(48)41-29(16-32(46)47)25-14-27(34-40-10-12-43(34)17-25)33-22(3)7-6-8-23(33)4/h6-8,10,12,14-15,17-18,21,26,29-30H,9,11,13,16,19-20H2,1-5H3,(H,41,48)(H,46,47)/t29-,30+/m0/s1.

What are the key properties of (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

(3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 681.76 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[8-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]-3-[[(2R)-2-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).