methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate

C93H92F18N14O14 — CID 159174641

About methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 159174641) has the molecular formula C93H92F18N14O14 and a molecular weight of 1971.81 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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate
• PubChem CID: 159174641
• Molecular Formula: C93H92F18N14O14
• Molecular Weight: 1971.81 g/mol
• Exact Mass: 1970.66
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@@H](CC)C(F)(F)F)cc3F)C(=O)OC)n3ccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)cc(C)n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C33H35F5N4O6.C30H27F8N5O4.C30H30F5N5O4/c1-6-27(33(36,37)38)40-19-14-22(34)29(23(35)15-19)31(43)41-24(32(44)47-5)16-20-8-9-21(30-39-10-11-42(20)30)28-25(45-3)12-18(17-48-7-2)13-26(28)46-4;1-5-22(30(36,37)38)40-15-11-19(31)24(20(32)12-15)26(44)41-21(28(46)47-4)13-16-6-7-17(25-39-8-9-43(16)25)23-18(29(33,34)35)10-14(2)42(3)27(23)45;1-6-23(30(33,34)35)37-17-12-20(31)25(21(32)13-17)27(41)38-22(29(43)44-5)14-18-7-8-19(26-36-9-10-40(18)26)24-15(2)11-16(3)39(4)28(24)42/h8-15,24,27,40H,6-7,16-17H2,1-5H3,(H,41,43);6-12,21-22,40H,5,13H2,1-4H3,(H,41,44);7-13,22-23,37H,6,14H2,1-5H3,(H,38,41)/t24-,27-;21-,22+;22-,23+/m000/s1
• InChIKey: KMCUVQWQLJGQLN-BSFNKEPSSA-N
• XLogP: 16.53
• TPSA: 325.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1971.81
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 159174641) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@@H](CC)C(F)(F)F)cc3F)C(=O)OC)n3ccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)cc(C)n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.

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

The InChIKey is KMCUVQWQLJGQLN-BSFNKEPSSA-N. The full InChI is InChI=1S/C33H35F5N4O6.C30H27F8N5O4.C30H30F5N5O4/c1-6-27(33(36,37)38)40-19-14-22(34)29(23(35)15-19)31(43)41-24(32(44)47-5)16-20-8-9-21(30-39-10-11-42(20)30)28-25(45-3)12-18(17-48-7-2)13-26(28)46-4;1-5-22(30(36,37)38)40-15-11-19(31)24(20(32)12-15)26(44)41-21(28(46)47-4)13-16-6-7-17(25-39-8-9-43(16)25)23-18(29(33,34)35)10-14(2)42(3)27(23)45;1-6-23(30(33,34)35)37-17-12-20(31)25(21(32)13-17)27(41)38-22(29(43)44-5)14-18-7-8-19(26-36-9-10-40(18)26)24-15(2)11-16(3)39(4)28(24)42/h8-15,24,27,40H,6-7,16-17H2,1-5H3,(H,41,43);6-12,21-22,40H,5,13H2,1-4H3,(H,41,44);7-13,22-23,37H,6,14H2,1-5H3,(H,38,41)/t24-,27-;21-,22+;22-,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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 1971.81 g/mol, XLogP of 16.53, 32 rotatable bonds, 6 hydrogen bond donors, and 25 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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]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-(1,4,6-trimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 159174641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).