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

C23H19BrF5N3O3 — CID 166720955

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

(2S)-3-(5-bromoquinolin-8-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 166720955) has the molecular formula C23H19BrF5N3O3 and a molecular weight of 560.32 g/mol. Its IUPAC name is (2S)-3-(5-bromoquinolin-8-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(5-bromoquinolin-8-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 166720955
• Molecular Formula: C23H19BrF5N3O3
• Molecular Weight: 560.32 g/mol
• Exact Mass: 559.05
• IUPAC Name: (2S)-3-(5-bromoquinolin-8-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)c3cccnc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C23H19BrF5N3O3/c1-2-18(23(27,28)29)31-12-9-15(25)19(16(26)10-12)21(33)32-17(22(34)35)8-11-5-6-14(24)13-4-3-7-30-20(11)13/h3-7,9-10,17-18,31H,2,8H2,1H3,(H,32,33)(H,34,35)/t17-,18+/m0/s1
• InChIKey: OAIQBCCLOKRSPH-ZWKOTPCHSA-N
• XLogP: 5.45
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.32
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-3-(5-bromoquinolin-8-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 166720955) is (2S)-3-(5-bromoquinolin-8-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-(5-bromoquinolin-8-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(5-bromoquinolin-8-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)c3cccnc23)C(=O)O)c(F)c1)C(F)(F)F.

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

The InChIKey is OAIQBCCLOKRSPH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H19BrF5N3O3/c1-2-18(23(27,28)29)31-12-9-15(25)19(16(26)10-12)21(33)32-17(22(34)35)8-11-5-6-14(24)13-4-3-7-30-20(11)13/h3-7,9-10,17-18,31H,2,8H2,1H3,(H,32,33)(H,34,35)/t17-,18+/m0/s1.

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

(2S)-3-(5-bromoquinolin-8-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 560.32 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(5-bromoquinolin-8-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 166720955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).