methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

C86H83F15N16O13 — CID 157074887

About methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 157074887) has the molecular formula C86H83F15N16O13 and a molecular weight of 1833.68 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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• PubChem CID: 157074887
• Molecular Formula: C86H83F15N16O13
• Molecular Weight: 1833.68 g/mol
• Exact Mass: 1832.61
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)ccn(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(OC)cnn(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(-c3ccc(C)n(C)c3=O)c3nccn23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/2C29H28F5N5O4.C28H27F5N6O5/c1-5-23(29(32,33)34)36-16-12-20(30)24(21(31)13-16)26(40)37-22(28(42)43-4)14-17-7-9-18(25-35-10-11-39(17)25)19-8-6-15(2)38(3)27(19)41;1-5-22(29(32,33)34)36-16-12-19(30)24(20(31)13-16)26(40)37-21(28(42)43-4)14-17-6-7-18(25-35-9-11-39(17)25)23-15(2)8-10-38(3)27(23)41;1-5-21(28(31,32)33)36-14-10-17(29)23(18(30)11-14)25(40)37-19(27(42)44-4)12-15-6-7-16(24-34-8-9-39(15)24)22-20(43-3)13-35-38(2)26(22)41/h6-13,22-23,36H,5,14H2,1-4H3,(H,37,40);6-13,21-22,36H,5,14H2,1-4H3,(H,37,40);6-11,13,19,21,36H,5,12H2,1-4H3,(H,37,40)/t22-,23+;21-,22+;19-,21+/m000/s1
• InChIKey: ACVZWZAFRJFZNL-LIQNFIFTSA-N
• XLogP: 12.76
• TPSA: 342.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1833.68
LogP ≤ 5	12.76
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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 157074887) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)ccn(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(OC)cnn(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(-c3ccc(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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The InChIKey is ACVZWZAFRJFZNL-LIQNFIFTSA-N. The full InChI is InChI=1S/2C29H28F5N5O4.C28H27F5N6O5/c1-5-23(29(32,33)34)36-16-12-20(30)24(21(31)13-16)26(40)37-22(28(42)43-4)14-17-7-9-18(25-35-10-11-39(17)25)19-8-6-15(2)38(3)27(19)41;1-5-22(29(32,33)34)36-16-12-19(30)24(20(31)13-16)26(40)37-21(28(42)43-4)14-17-6-7-18(25-35-9-11-39(17)25)23-15(2)8-10-38(3)27(23)41;1-5-21(28(31,32)33)36-14-10-17(29)23(18(30)11-14)25(40)37-19(27(42)44-4)12-15-6-7-16(24-34-8-9-39(15)24)22-20(43-3)13-35-38(2)26(22)41/h6-13,22-23,36H,5,14H2,1-4H3,(H,37,40);6-13,21-22,36H,5,14H2,1-4H3,(H,37,40);6-11,13,19,21,36H,5,12H2,1-4H3,(H,37,40)/t22-,23+;21-,22+;19-,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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 1833.68 g/mol, XLogP of 12.76, 28 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-(1,4-dimethyl-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-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-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 157074887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).