methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate

C90H86F15N17O16S — CID 158789151

About methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate

methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate (PubChem CID 158789151) has the molecular formula C90H86F15N17O16S and a molecular weight of 1978.82 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate
• PubChem CID: 158789151
• Molecular Formula: C90H86F15N17O16S
• Molecular Weight: 1978.82 g/mol
• Exact Mass: 1977.59
• IUPAC Name: methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N[C@H](C2CC2)C(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.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCS(=O)(=O)CC2)cc1F
• InChI: InChI=1S/C31H27F8N5O4.C31H31F5N6O5.C28H28F2N6O7S/c1-14-10-19(30(34,35)36)23(28(46)43(14)2)18-7-6-17(44-9-8-40-26(18)44)13-22(29(47)48-3)42-27(45)24-20(32)11-16(12-21(24)33)41-25(15-4-5-15)31(37,38)39;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;1-33-15-19(26(38)34(2)28(33)40)18-5-4-16(36-7-6-31-24(18)36)14-22(27(39)43-3)32-25(37)23-20(29)12-17(13-21(23)30)35-8-10-44(41,42)11-9-35/h6-12,15,22,25,41H,4-5,13H2,1-3H3,(H,42,45);8-10,12-14,22-23H,5-7,11,15H2,1-4H3,(H,38,43);4-7,12-13,15,22H,8-11,14H2,1-3H3,(H,32,37)/t22-,25+;22-,23-;22-/m000/s1
• InChIKey: ISBAWNLPNCQDKL-MRQWHAGZSA-N
• XLogP: 9.42
• TPSA: 380.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.82
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	4
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-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate (CID 158789151) is methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N[C@H](C2CC2)C(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.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCS(=O)(=O)CC2)cc1F.

What is the InChIKey of methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate?

The InChIKey is ISBAWNLPNCQDKL-MRQWHAGZSA-N. The full InChI is InChI=1S/C31H27F8N5O4.C31H31F5N6O5.C28H28F2N6O7S/c1-14-10-19(30(34,35)36)23(28(46)43(14)2)18-7-6-17(44-9-8-40-26(18)44)13-22(29(47)48-3)42-27(45)24-20(32)11-16(12-21(24)33)41-25(15-4-5-15)31(37,38)39;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;1-33-15-19(26(38)34(2)28(33)40)18-5-4-16(36-7-6-31-24(18)36)14-22(27(39)43-3)32-25(37)23-20(29)12-17(13-21(23)30)35-8-10-44(41,42)11-9-35/h6-12,15,22,25,41H,4-5,13H2,1-3H3,(H,42,45);8-10,12-14,22-23H,5-7,11,15H2,1-4H3,(H,38,43);4-7,12-13,15,22H,8-11,14H2,1-3H3,(H,32,37)/t22-,25+;22-,23-;22-/m000/s1.

What are the key properties of methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate?

methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate has a molecular weight of 1978.82 g/mol, XLogP of 9.42, 23 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]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-[(2S)-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)-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoate is sourced from PubChem (CID 158789151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).