2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate

C73H70BBrF10N6O10 — CID 159123181

About 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate

2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate (PubChem CID 159123181) has the molecular formula C73H70BBrF10N6O10 and a molecular weight of 1472.09 g/mol. Its IUPAC name is 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate.

Molecular Properties

• Compound Name: 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
• PubChem CID: 159123181
• Molecular Formula: C73H70BBrF10N6O10
• Molecular Weight: 1472.09 g/mol
• Exact Mass: 1470.43
• IUPAC Name: 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCCO2)NC(=O)c1c(F)cc(N[C@@H](C)c2ccccc2)cc1F.C[C@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ncccc3C(F)(F)F)c3c2CCCO3)C(=O)O)c(F)c1)c1ccccc1.FC(F)(F)c1cccnc1Br
• InChI: InChI=1S/C34H39BF2N2O6.C33H28F5N3O4.C6H3BrF3N/c1-20(21-11-8-7-9-12-21)38-23-18-26(36)29(27(37)19-23)31(40)39-28(32(41)42-6)17-22-14-15-25(30-24(22)13-10-16-43-30)35-44-33(2,3)34(4,5)45-35;1-18(19-7-3-2-4-8-19)40-21-16-25(34)28(26(35)17-21)31(42)41-27(32(43)44)15-20-11-12-23(30-22(20)9-6-14-45-30)29-24(33(36,37)38)10-5-13-39-29;7-5-4(6(8,9)10)2-1-3-11-5/h7-9,11-12,14-15,18-20,28,38H,10,13,16-17H2,1-6H3,(H,39,40);2-5,7-8,10-13,16-18,27,40H,6,9,14-15H2,1H3,(H,41,42)(H,43,44);1-3H/t20-,28-;18-,27-;/m00./s1
• InChIKey: KFYKXVOCNYGVFG-ULHXYIBOSA-N
• XLogP: 15.11
• TPSA: 208.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.09
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The IUPAC name of 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate (CID 159123181) is 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate.

What is the SMILES notation for 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The canonical SMILES for 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCCO2)NC(=O)c1c(F)cc(N[C@@H](C)c2ccccc2)cc1F.C[C@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ncccc3C(F)(F)F)c3c2CCCO3)C(=O)O)c(F)c1)c1ccccc1.FC(F)(F)c1cccnc1Br.

What is the InChIKey of 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The InChIKey is KFYKXVOCNYGVFG-ULHXYIBOSA-N. The full InChI is InChI=1S/C34H39BF2N2O6.C33H28F5N3O4.C6H3BrF3N/c1-20(21-11-8-7-9-12-21)38-23-18-26(36)29(27(37)19-23)31(40)39-28(32(41)42-6)17-22-14-15-25(30-24(22)13-10-16-43-30)35-44-33(2,3)34(4,5)45-35;1-18(19-7-3-2-4-8-19)40-21-16-25(34)28(26(35)17-21)31(42)41-27(32(43)44)15-20-11-12-23(30-22(20)9-6-14-45-30)29-24(33(36,37)38)10-5-13-39-29;7-5-4(6(8,9)10)2-1-3-11-5/h7-9,11-12,14-15,18-20,28,38H,10,13,16-17H2,1-6H3,(H,39,40);2-5,7-8,10-13,16-18,27,40H,6,9,14-15H2,1H3,(H,41,42)(H,43,44);1-3H/t20-,28-;18-,27-;/m00./s1.

What are the key properties of 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate has a molecular weight of 1472.09 g/mol, XLogP of 15.11, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate is sourced from PubChem (CID 159123181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).