methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

C90H86F14N18O15 — CID 157157694

About methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 157157694) has the molecular formula C90H86F14N18O15 and a molecular weight of 1925.76 g/mol. Its IUPAC name is methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• PubChem CID: 157157694
• Molecular Formula: C90H86F14N18O15
• Molecular Weight: 1925.76 g/mol
• Exact Mass: 1924.63
• IUPAC Name: methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)c3nccn23)C(=O)OC)cc1F)C(F)(F)F.CC[C@@H](Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F
• InChI: InChI=1S/C32H27F5N6O5.C29H29F5N6O5.C29H30F4N6O5/c1-41-16-21(29(45)42(2)31(41)47)20-10-9-19(43-12-11-38-27(20)43)15-24(30(46)48-3)40-28(44)25-22(33)13-18(14-23(25)34)39-26(32(35,36)37)17-7-5-4-6-8-17;1-6-22(29(32,33)34)36-20-13-18(30)17(12-19(20)31)25(41)37-21(27(43)45-5)11-15-7-8-16(24-35-9-10-40(15)24)23-14(2)38(3)28(44)39(4)26(23)42;1-6-22(29(31,32)33)35-16-7-9-18(20(30)13-16)25(40)36-21(27(42)44-5)14-17-8-10-19(24-34-11-12-39(17)24)23-15(2)37(3)28(43)38(4)26(23)41/h4-14,16,24,26,39H,15H2,1-3H3,(H,40,44);7-10,12-13,21-22,36H,6,11H2,1-5H3,(H,37,41);7-13,21-22,35H,6,14H2,1-5H3,(H,36,40)/t24-,26+;2*21-,22+/m000/s1
• InChIKey: ALZWMURSISSASI-ZVZXTUSBSA-N
• XLogP: 10.27
• TPSA: 386.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1925.76
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 157157694) is methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)c3nccn23)C(=O)OC)cc1F)C(F)(F)F.CC[C@@H](Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F.

What is the InChIKey of methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The InChIKey is ALZWMURSISSASI-ZVZXTUSBSA-N. The full InChI is InChI=1S/C32H27F5N6O5.C29H29F5N6O5.C29H30F4N6O5/c1-41-16-21(29(45)42(2)31(41)47)20-10-9-19(43-12-11-38-27(20)43)15-24(30(46)48-3)40-28(44)25-22(33)13-18(14-23(25)34)39-26(32(35,36)37)17-7-5-4-6-8-17;1-6-22(29(32,33)34)36-20-13-18(30)17(12-19(20)31)25(41)37-21(27(43)45-5)11-15-7-8-16(24-35-9-10-40(15)24)23-14(2)38(3)28(44)39(4)26(23)42;1-6-22(29(31,32)33)35-16-7-9-18(20(30)13-16)25(40)36-21(27(42)44-5)14-17-8-10-19(24-34-11-12-39(17)24)23-15(2)37(3)28(43)38(4)26(23)41/h4-14,16,24,26,39H,15H2,1-3H3,(H,40,44);7-10,12-13,21-22,36H,6,11H2,1-5H3,(H,37,41);7-13,21-22,35H,6,14H2,1-5H3,(H,36,40)/t24-,26+;2*21-,22+/m000/s1.

What are the key properties of methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 1925.76 g/mol, XLogP of 10.27, 27 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,5-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 157157694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).