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

C22H18BrF5N4O4 — CID 146583591

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

3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146583591) has the molecular formula C22H18BrF5N4O4 and a molecular weight of 577.30 g/mol. Its IUPAC name is 3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
• PubChem CID: 146583591
• Molecular Formula: C22H18BrF5N4O4
• Molecular Weight: 577.30 g/mol
• Exact Mass: 576.04
• IUPAC Name: 3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
• SMILES: O=C(NC(Cc1ccc(Br)c2nccn12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C22H18BrF5N4O4/c23-13-2-1-11(32-4-3-29-19(13)32)9-16(21(34)35)30-20(33)18-14(24)7-12(8-15(18)25)31-5-6-36-10-17(31)22(26,27)28/h1-4,7-8,16-17H,5-6,9-10H2,(H,30,33)(H,34,35)/t16?,17-/m1/s1
• InChIKey: PSUVXWGGVKEASH-ZYMOGRSISA-N
• XLogP: 3.57
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.30
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146583591) is 3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is O=C(NC(Cc1ccc(Br)c2nccn12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

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

The InChIKey is PSUVXWGGVKEASH-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H18BrF5N4O4/c23-13-2-1-11(32-4-3-29-19(13)32)9-16(21(34)35)30-20(33)18-14(24)7-12(8-15(18)25)31-5-6-36-10-17(31)22(26,27)28/h1-4,7-8,16-17H,5-6,9-10H2,(H,30,33)(H,34,35)/t16?,17-/m1/s1.

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

3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 577.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146583591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).