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

C89H80F21N17O9 — CID 161284210

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

methyl (2S)-3-[8-[5-cyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-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-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 161284210) has the molecular formula C89H80F21N17O9 and a molecular weight of 1930.69 g/mol. Its IUPAC name is methyl (2S)-3-[8-[5-cyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-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-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-[5-cyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-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-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate
• PubChem CID: 161284210
• Molecular Formula: C89H80F21N17O9
• Molecular Weight: 1930.69 g/mol
• Exact Mass: 1929.60
• IUPAC Name: methyl (2S)-3-[8-[5-cyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-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-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)c(C#N)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)cc3C)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)nc(C)c3C(F)(F)F)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C30H24F8N6O3.C30H30F5N5O3.C29H26F8N6O3/c1-4-23(30(36,37)38)42-16-10-20(31)24(21(32)11-16)27(45)43-22(28(46)47-3)12-17-5-6-18(26-40-7-8-44(17)26)25-19(29(33,34)35)9-15(13-39)14(2)41-25;1-6-24(30(33,34)35)38-18-12-21(31)25(22(32)13-18)28(41)39-23(29(42)43-5)14-19-7-8-20(27-36-9-10-40(19)27)26-16(3)11-15(2)17(4)37-26;1-5-21(28(32,33)34)41-15-10-18(30)22(19(31)11-15)26(44)42-20(27(45)46-4)12-16-6-7-17(25-38-8-9-43(16)25)24-23(29(35,36)37)13(2)39-14(3)40-24/h5-11,22-23,42H,4,12H2,1-3H3,(H,43,45);7-13,23-24,38H,6,14H2,1-5H3,(H,39,41);6-11,20-21,41H,5,12H2,1-4H3,(H,42,44)/t22-,23+;23-,24+;20-,21+/m000/s1
• InChIKey: VFMOVTFSFIUVFT-DDILUSINSA-N
• XLogP: 17.98
• TPSA: 329.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1930.69
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-3-[8-[5-cyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-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-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 161284210) is methyl (2S)-3-[8-[5-cyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-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-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate.

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

The canonical SMILES for methyl (2S)-3-[8-[5-cyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-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-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)c(C#N)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)cc3C)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)nc(C)c3C(F)(F)F)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.

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

The InChIKey is VFMOVTFSFIUVFT-DDILUSINSA-N. The full InChI is InChI=1S/C30H24F8N6O3.C30H30F5N5O3.C29H26F8N6O3/c1-4-23(30(36,37)38)42-16-10-20(31)24(21(32)11-16)27(45)43-22(28(46)47-3)12-17-5-6-18(26-40-7-8-44(17)26)25-19(29(33,34)35)9-15(13-39)14(2)41-25;1-6-24(30(33,34)35)38-18-12-21(31)25(22(32)13-18)28(41)39-23(29(42)43-5)14-19-7-8-20(27-36-9-10-40(19)27)26-16(3)11-15(2)17(4)37-26;1-5-21(28(32,33)34)41-15-10-18(30)22(19(31)11-15)26(44)42-20(27(45)46-4)12-16-6-7-17(25-38-8-9-43(16)25)24-23(29(35,36)37)13(2)39-14(3)40-24/h5-11,22-23,42H,4,12H2,1-3H3,(H,43,45);7-13,23-24,38H,6,14H2,1-5H3,(H,39,41);6-11,20-21,41H,5,12H2,1-4H3,(H,42,44)/t22-,23+;23-,24+;20-,21+/m000/s1.

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

methyl (2S)-3-[8-[5-cyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-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-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 1930.69 g/mol, XLogP of 17.98, 27 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-[5-cyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-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-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 161284210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).