(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid

C21H18BrF5N4O3 — CID 146583431

About (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid

(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146583431) has the molecular formula C21H18BrF5N4O3 and a molecular weight of 549.29 g/mol. Its IUPAC name is (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146583431
• Molecular Formula: C21H18BrF5N4O3
• Molecular Weight: 549.29 g/mol
• Exact Mass: 548.05
• IUPAC Name: (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(Br)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C21H18BrF5N4O3/c1-2-16(21(25,26)27)29-10-7-13(23)17(14(24)8-10)19(32)30-15(20(33)34)9-11-3-4-12(22)18-28-5-6-31(11)18/h3-8,15-16,29H,2,9H2,1H3,(H,30,32)(H,33,34)/t15-,16+/m0/s1
• InChIKey: QKXVWPWYKQXSBK-JKSUJKDBSA-N
• XLogP: 4.55
• TPSA: 95.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.29
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146583431) is (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(Br)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.

What is the InChIKey of (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is QKXVWPWYKQXSBK-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H18BrF5N4O3/c1-2-16(21(25,26)27)29-10-7-13(23)17(14(24)8-10)19(32)30-15(20(33)34)9-11-3-4-12(22)18-28-5-6-31(11)18/h3-8,15-16,29H,2,9H2,1H3,(H,30,32)(H,33,34)/t15-,16+/m0/s1.

What are the key properties of (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?

(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 549.29 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146583431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).