(2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate

C₅₂H₅₄BrF₁₂N₇O₈ — CID 158630551

About (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate

(2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate (PubChem CID 158630551) has the molecular formula C₅₂H₅₄BrF₁₂N₇O₈ and a molecular weight of 1212.92 g/mol. Its IUPAC name is (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate.

Molecular Properties

• Compound Name: (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate
• PubChem CID: 158630551
• Molecular Formula: C₅₂H₅₄BrF₁₂N₇O₈
• Molecular Weight: 1212.92 g/mol
• Exact Mass: 1211.30
• IUPAC Name: (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)O)cc1F)C(F)(F)F.CC[C@H](C)N.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3nccn23)C(=O)O)cc1F.COC(=O)c1cc(F)c(Br)cc1F
• InChI: InChI=1S/C29H28F5N5O4.C11H10F5NO2.C8H5BrF2O2.C4H11N/c1-5-14(2)36-22-13-20(30)18(12-21(22)31)26(40)37-23(28(42)43)11-16-6-7-17(25-35-8-9-39(16)25)24-19(29(32,33)34)10-15(3)38(4)27(24)41;1-2-9(11(14,15)16)17-8-4-6(12)5(10(18)19)3-7(8)13;1-13-8(12)4-2-7(11)5(9)3-6(4)10;1-3-4(2)5/h6-10,12-14,23,36H,5,11H2,1-4H3,(H,37,40)(H,42,43);3-4,9,17H,2H2,1H3,(H,18,19);2-3H,1H3;4H,3,5H2,1-2H3/t14-,23-;9-;;4-/m01.0/s1
• InChIKey: HZDGMRYIHILQCB-JQVVUFBHSA-N
• XLogP: 11.61
• TPSA: 219.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1212.92
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate?

The IUPAC name of (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate (CID 158630551) is (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate.

What is the SMILES notation for (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate?

The canonical SMILES for (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate is CC[C@@H](Nc1cc(F)c(C(=O)O)cc1F)C(F)(F)F.CC[C@H](C)N.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3nccn23)C(=O)O)cc1F.COC(=O)c1cc(F)c(Br)cc1F.

What is the InChIKey of (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate?

The InChIKey is HZDGMRYIHILQCB-JQVVUFBHSA-N. The full InChI is InChI=1S/C29H28F5N5O4.C11H10F5NO2.C8H5BrF2O2.C4H11N/c1-5-14(2)36-22-13-20(30)18(12-21(22)31)26(40)37-23(28(42)43)11-16-6-7-17(25-35-8-9-39(16)25)24-19(29(32,33)34)10-15(3)38(4)27(24)41;1-2-9(11(14,15)16)17-8-4-6(12)5(10(18)19)3-7(8)13;1-13-8(12)4-2-7(11)5(9)3-6(4)10;1-3-4(2)5/h6-10,12-14,23,36H,5,11H2,1-4H3,(H,37,40)(H,42,43);3-4,9,17H,2H2,1H3,(H,18,19);2-3H,1H3;4H,3,5H2,1-2H3/t14-,23-;9-;;4-/m01.0/s1.

What are the key properties of (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate?

(2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate has a molecular weight of 1212.92 g/mol, XLogP of 11.61, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,5-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2,5-difluorobenzoate is sourced from PubChem (CID 158630551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158630551 — identifiers, structure, computed properties (public domain)

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