methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate

C90H80F18N14O13 — CID 157238797

About methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate (PubChem CID 157238797) has the molecular formula C90H80F18N14O13 and a molecular weight of 1907.68 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-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-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-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate
• PubChem CID: 157238797
• Molecular Formula: C90H80F18N14O13
• Molecular Weight: 1907.68 g/mol
• Exact Mass: 1906.57
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc(C(F)(F)F)cn(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)cn(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C)C(F)(F)F)cc1F
• InChI: InChI=1S/C31H26F8N4O4.C30H28F5N5O4.C29H26F5N5O5/c1-4-24(31(37,38)39)41-17-12-21(32)25(22(33)13-17)27(44)42-23(29(46)47-3)10-15-7-8-19(26-18(15)6-5-9-40-26)20-11-16(30(34,35)36)14-43(2)28(20)45;1-5-23(30(33,34)35)38-17-12-20(31)24(21(32)13-17)27(41)39-22(29(43)44-4)11-16-8-9-19(25-18(16)7-6-10-36-25)26-28(42)40(3)14-15(2)37-26;1-14(29(32,33)34)36-16-11-20(30)23(21(31)12-16)25(40)37-22(27(42)44-4)10-15-7-8-18(24-17(15)6-5-9-35-24)19-13-38(2)28(43)39(3)26(19)41/h5-9,11-14,23-24,41H,4,10H2,1-3H3,(H,42,44);6-10,12-14,22-23,38H,5,11H2,1-4H3,(H,39,41);5-9,11-14,22,36H,10H2,1-4H3,(H,37,40)/t23-,24+;22-,23+;14-,22+/m001/s1
• InChIKey: AUYQRGUAKSZCQN-RPHFELTJSA-N
• XLogP: 14.47
• TPSA: 341.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1907.68
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-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-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate (CID 157238797) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-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-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-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-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc(C(F)(F)F)cn(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)cn(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C)C(F)(F)F)cc1F.

What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate?

The InChIKey is AUYQRGUAKSZCQN-RPHFELTJSA-N. The full InChI is InChI=1S/C31H26F8N4O4.C30H28F5N5O4.C29H26F5N5O5/c1-4-24(31(37,38)39)41-17-12-21(32)25(22(33)13-17)27(44)42-23(29(46)47-3)10-15-7-8-19(26-18(15)6-5-9-40-26)20-11-16(30(34,35)36)14-43(2)28(20)45;1-5-23(30(33,34)35)38-17-12-20(31)24(21(32)13-17)27(41)39-22(29(43)44-4)11-16-8-9-19(25-18(16)7-6-10-36-25)26-28(42)40(3)14-15(2)37-26;1-14(29(32,33)34)36-16-11-20(30)23(21(31)12-16)25(40)37-22(27(42)44-4)10-15-7-8-18(24-17(15)6-5-9-35-24)19-13-38(2)28(43)39(3)26(19)41/h5-9,11-14,23-24,41H,4,10H2,1-3H3,(H,42,44);6-10,12-14,22-23,38H,5,11H2,1-4H3,(H,39,41);5-9,11-14,22,36H,10H2,1-4H3,(H,37,40)/t23-,24+;22-,23+;14-,22+/m001/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-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate?

methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate has a molecular weight of 1907.68 g/mol, XLogP of 14.47, 26 rotatable bonds, 6 hydrogen bond donors, and 24 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-(4,6-dimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 157238797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).