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

C87H83F18N17O12 — CID 160876491

About methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 160876491) has the molecular formula C87H83F18N17O12 and a molecular weight of 1900.69 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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• PubChem CID: 160876491
• Molecular Formula: C87H83F18N17O12
• Molecular Weight: 1900.69 g/mol
• Exact Mass: 1899.61
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cn(C)c(=O)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(-c3nc(C)c(C)cc3C(F)(F)F)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)c(C)n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C30H27F8N5O3.C29H29F5N6O4.C28H27F5N6O5/c1-5-23(30(36,37)38)41-16-11-20(31)24(21(32)12-16)27(44)42-22(28(45)46-4)13-17-6-7-18(26-39-8-9-43(17)26)25-19(29(33,34)35)10-14(2)15(3)40-25;1-6-22(29(32,33)34)37-16-11-19(30)23(20(31)12-16)26(41)38-21(28(43)44-5)13-17-7-8-18(25-35-9-10-40(17)25)24-27(42)39(4)15(3)14(2)36-24;1-5-21(28(31,32)33)35-14-10-18(29)22(19(30)11-14)24(40)36-20(26(42)44-4)12-15-6-7-16(23-34-8-9-39(15)23)17-13-37(2)27(43)38(3)25(17)41/h6-12,22-23,41H,5,13H2,1-4H3,(H,42,44);7-12,21-22,37H,6,13H2,1-5H3,(H,38,41);6-11,13,20-21,35H,5,12H2,1-4H3,(H,36,40)/t22-,23+;21-,22+;20-,21+/m000/s1
• InChIKey: SMLRMRQLHSFWNW-PKUCGECNSA-N
• XLogP: 13.78
• TPSA: 345.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1900.69
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 160876491) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cn(C)c(=O)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(-c3nc(C)c(C)cc3C(F)(F)F)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)c(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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The InChIKey is SMLRMRQLHSFWNW-PKUCGECNSA-N. The full InChI is InChI=1S/C30H27F8N5O3.C29H29F5N6O4.C28H27F5N6O5/c1-5-23(30(36,37)38)41-16-11-20(31)24(21(32)12-16)27(44)42-22(28(45)46-4)13-17-6-7-18(26-39-8-9-43(17)26)25-19(29(33,34)35)10-14(2)15(3)40-25;1-6-22(29(32,33)34)37-16-11-19(30)23(20(31)12-16)26(41)38-21(28(43)44-5)13-17-7-8-18(25-35-9-10-40(17)25)24-27(42)39(4)15(3)14(2)36-24;1-5-21(28(31,32)33)35-14-10-18(29)22(19(30)11-14)24(40)36-20(26(42)44-4)12-15-6-7-16(23-34-8-9-39(15)23)17-13-37(2)27(43)38(3)25(17)41/h6-12,22-23,41H,5,13H2,1-4H3,(H,42,44);7-12,21-22,37H,6,13H2,1-5H3,(H,38,41);6-11,13,20-21,35H,5,12H2,1-4H3,(H,36,40)/t22-,23+;21-,22+;20-,21+/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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 1900.69 g/mol, XLogP of 13.78, 27 rotatable bonds, 6 hydrogen bond donors, and 26 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-(1,3-dimethyl-2,4-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-[5,6-dimethyl-3-(trifluoromethyl)-2-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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 160876491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).