N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate

C96H88F24N16O11 — CID 158902902

About N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate

N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 158902902) has the molecular formula C96H88F24N16O11 and a molecular weight of 2097.81 g/mol. Its IUPAC name is N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate.

Molecular Properties

• Compound Name: N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate
• PubChem CID: 158902902
• Molecular Formula: C96H88F24N16O11
• Molecular Weight: 2097.81 g/mol
• Exact Mass: 2096.64
• IUPAC Name: N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate
• SMILES: C=C(OC)[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.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4c(n(C)c3=O)CCC4)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.CNC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C33H31F8N5O3.C32H29F8N5O4.C31H28F8N6O4/c1-17-13-22(32(36,37)38)27(31(48)44(17)3)21-9-8-19(46-12-10-42-29(21)46)16-25(18(2)49-4)43-30(47)28-23(34)14-20(15-24(28)35)45-11-6-5-7-26(45)33(39,40)41;1-4-23(31(35,36)37)42-15-12-19(33)25(20(34)13-15)28(46)43-21(30(48)49-3)14-16-8-9-18(27-41-10-11-45(16)27)24-26(32(38,39)40)17-6-5-7-22(17)44(2)29(24)47;1-15-10-19(30(34,35)36)24(29(48)43(15)3)18-5-4-16(45-7-6-41-26(18)45)13-22(27(46)40-2)42-28(47)25-20(32)11-17(12-21(25)33)44-8-9-49-14-23(44)31(37,38)39/h8-10,12-15,25-26H,2,5-7,11,16H2,1,3-4H3,(H,43,47);8-13,21,23,42H,4-7,14H2,1-3H3,(H,43,46);4-7,10-12,22-23H,8-9,13-14H2,1-3H3,(H,40,46)(H,42,47)/t25-,26+;21-,23+;22-,23+/m000/s1
• InChIKey: JFRDOCCTUHKDEE-YGOPLXPXSA-N
• XLogP: 16.64
• TPSA: 297.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2097.81
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate?

The IUPAC name of N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate (CID 158902902) is N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate.

What is the SMILES notation for N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate?

The canonical SMILES for N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate is C=C(OC)[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.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4c(n(C)c3=O)CCC4)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F.CNC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate?

The InChIKey is JFRDOCCTUHKDEE-YGOPLXPXSA-N. The full InChI is InChI=1S/C33H31F8N5O3.C32H29F8N5O4.C31H28F8N6O4/c1-17-13-22(32(36,37)38)27(31(48)44(17)3)21-9-8-19(46-12-10-42-29(21)46)16-25(18(2)49-4)43-30(47)28-23(34)14-20(15-24(28)35)45-11-6-5-7-26(45)33(39,40)41;1-4-23(31(35,36)37)42-15-12-19(33)25(20(34)13-15)28(46)43-21(30(48)49-3)14-16-8-9-18(27-41-10-11-45(16)27)24-26(32(38,39)40)17-6-5-7-22(17)44(2)29(24)47;1-15-10-19(30(34,35)36)24(29(48)43(15)3)18-5-4-16(45-7-6-41-26(18)45)13-22(27(46)40-2)42-28(47)25-20(32)11-17(12-21(25)33)44-8-9-49-14-23(44)31(37,38)39/h8-10,12-15,25-26H,2,5-7,11,16H2,1,3-4H3,(H,43,47);8-13,21,23,42H,4-7,14H2,1-3H3,(H,43,46);4-7,10-12,22-23H,8-9,13-14H2,1-3H3,(H,40,46)(H,42,47)/t25-,26+;21-,23+;22-,23+/m000/s1.

What are the key properties of N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate?

N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 2097.81 g/mol, XLogP of 16.64, 24 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzamide;N-[(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-1-(methylamino)-1-oxopropan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 158902902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).