methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

C93H86F18N18O14 — CID 158529952

About methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 158529952) has the molecular formula C93H86F18N18O14 and a molecular weight of 2021.79 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• PubChem CID: 158529952
• Molecular Formula: C93H86F18N18O14
• Molecular Weight: 2021.79 g/mol
• Exact Mass: 2020.63
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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(-n3c(=O)c4ccncc4n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCCC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCCC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C32H29F8N5O4.C31H31F5N6O5.C30H26F5N7O5/c1-16-12-20(31(35,36)37)25(29(47)43(16)2)19-8-7-17(45-11-9-41-27(19)45)15-23(30(48)49-3)42-28(46)26-21(33)13-18(14-22(26)34)44-10-5-4-6-24(44)32(38,39)40;1-16-24(28(44)40(3)30(46)39(16)2)19-9-8-17(42-12-10-37-26(19)42)15-22(29(45)47-4)38-27(43)25-20(32)13-18(14-21(25)33)41-11-6-5-7-23(41)31(34,35)36;1-4-23(30(33,34)35)38-15-11-18(31)24(19(32)12-15)26(43)39-20(28(45)47-3)13-16-5-6-21(25-37-9-10-41(16)25)42-27(44)17-7-8-36-14-22(17)40(2)29(42)46/h7-9,11-14,23-24H,4-6,10,15H2,1-3H3,(H,42,46);8-10,12-14,22-23H,5-7,11,15H2,1-4H3,(H,38,43);5-12,14,20,23,38H,4,13H2,1-3H3,(H,39,43)/t23-,24+;22-,23+;20-,23+/m000/s1
• InChIKey: HNFXRVMBAZYJDP-TZVCJQITSA-N
• XLogP: 12.44
• TPSA: 359.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2021.79
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 158529952) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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(-n3c(=O)c4ccncc4n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCCC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCCC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The InChIKey is HNFXRVMBAZYJDP-TZVCJQITSA-N. The full InChI is InChI=1S/C32H29F8N5O4.C31H31F5N6O5.C30H26F5N7O5/c1-16-12-20(31(35,36)37)25(29(47)43(16)2)19-8-7-17(45-11-9-41-27(19)45)15-23(30(48)49-3)42-28(46)26-21(33)13-18(14-22(26)34)44-10-5-4-6-24(44)32(38,39)40;1-16-24(28(44)40(3)30(46)39(16)2)19-9-8-17(42-12-10-37-26(19)42)15-22(29(45)47-4)38-27(43)25-20(32)13-18(14-21(25)33)41-11-6-5-7-23(41)31(34,35)36;1-4-23(30(33,34)35)38-15-11-18(31)24(19(32)12-15)26(43)39-20(28(45)47-3)13-16-5-6-21(25-37-9-10-41(16)25)42-27(44)17-7-8-36-14-22(17)40(2)29(42)46/h7-9,11-14,23-24H,4-6,10,15H2,1-3H3,(H,42,46);8-10,12-14,22-23H,5-7,11,15H2,1-4H3,(H,38,43);5-12,14,20,23,38H,4,13H2,1-3H3,(H,39,43)/t23-,24+;22-,23+;20-,23+/m000/s1.

What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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 2021.79 g/mol, XLogP of 12.44, 23 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]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 158529952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).