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

C52H57BrF9N7O8 — CID 161493575

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

(2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate (PubChem CID 161493575) has the molecular formula C52H57BrF9N7O8 and a molecular weight of 1158.95 g/mol. Its IUPAC name is (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate.

Molecular Properties

• Compound Name: (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate
• PubChem CID: 161493575
• Molecular Formula: C52H57BrF9N7O8
• Molecular Weight: 1158.95 g/mol
• Exact Mass: 1157.33
• IUPAC Name: (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate
• SMILES: CC[C@@H](Nc1ccc(C(=O)O)c(F)c1)C(F)(F)F.CC[C@H](C)N.CC[C@H](C)Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3nccn23)C(=O)O)c(F)c1.COC(=O)c1ccc(Br)cc1F
• InChI: InChI=1S/C29H29F4N5O4.C11H11F4NO2.C8H6BrFO2.C4H11N/c1-5-15(2)35-17-6-8-19(22(30)13-17)26(39)36-23(28(41)42)14-18-7-9-20(25-34-10-11-38(18)25)24-21(29(31,32)33)12-16(3)37(4)27(24)40;1-2-9(11(13,14)15)16-6-3-4-7(10(17)18)8(12)5-6;1-12-8(11)6-3-2-5(9)4-7(6)10;1-3-4(2)5/h6-13,15,23,35H,5,14H2,1-4H3,(H,36,39)(H,41,42);3-5,9,16H,2H2,1H3,(H,17,18);2-4H,1H3;4H,3,5H2,1-2H3/t15-,23-;9-;;4-/m01.0/s1
• InChIKey: WFXJOSZQWVLPBN-BAYRWOBNSA-N
• XLogP: 11.20
• TPSA: 219.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.95
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate (CID 161493575) is (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate.

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

The canonical SMILES for (2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate is CC[C@@H](Nc1ccc(C(=O)O)c(F)c1)C(F)(F)F.CC[C@H](C)N.CC[C@H](C)Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3nccn23)C(=O)O)c(F)c1.COC(=O)c1ccc(Br)cc1F.

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

The InChIKey is WFXJOSZQWVLPBN-BAYRWOBNSA-N. The full InChI is InChI=1S/C29H29F4N5O4.C11H11F4NO2.C8H6BrFO2.C4H11N/c1-5-15(2)35-17-6-8-19(22(30)13-17)26(39)36-23(28(41)42)14-18-7-9-20(25-34-10-11-38(18)25)24-21(29(31,32)33)12-16(3)37(4)27(24)40;1-2-9(11(13,14)15)16-6-3-4-7(10(17)18)8(12)5-6;1-12-8(11)6-3-2-5(9)4-7(6)10;1-3-4(2)5/h6-13,15,23,35H,5,14H2,1-4H3,(H,36,39)(H,41,42);3-5,9,16H,2H2,1H3,(H,17,18);2-4H,1H3;4H,3,5H2,1-2H3/t15-,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-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate?

(2S)-butan-2-amine;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate has a molecular weight of 1158.95 g/mol, XLogP of 11.20, 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-fluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoic acid;methyl 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 161493575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).