methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate

C94H87F18N13O14 — CID 157246377

About methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate

methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate (PubChem CID 157246377) has the molecular formula C94H87F18N13O14 and a molecular weight of 1964.77 g/mol. Its IUPAC name is methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate
• PubChem CID: 157246377
• Molecular Formula: C94H87F18N13O14
• Molecular Weight: 1964.77 g/mol
• Exact Mass: 1963.62
• IUPAC Name: methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@H](CC)C(F)(F)F)cc3F)C(=O)OC)c3cccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(N)ccc3C(F)(F)F)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C)C(F)(F)F)cc1F
• InChI: InChI=1S/C35H36F5N3O6.C30H25F8N5O3.C29H26F5N5O5/c1-6-29(35(38,39)40)42-21-16-24(36)31(25(37)17-21)33(44)43-26(34(45)48-5)15-20-10-11-23(32-22(20)9-8-12-41-32)30-27(46-3)13-19(18-49-7-2)14-28(30)47-4;1-3-22(30(36,37)38)41-15-12-19(31)24(20(32)13-15)27(44)42-21(28(45)46-2)11-14-6-7-17(25-16(14)5-4-10-40-25)26-18(29(33,34)35)8-9-23(39)43-26;1-14(29(32,33)34)37-16-11-19(30)24(20(31)12-16)26(40)38-21(28(42)44-4)10-15-7-8-18(25-17(15)6-5-9-35-25)23-22(43-3)13-36-39(2)27(23)41/h8-14,16-17,26,29,42H,6-7,15,18H2,1-5H3,(H,43,44);4-10,12-13,21-22,41H,3,11H2,1-2H3,(H2,39,43)(H,42,44);5-9,11-14,21,37H,10H2,1-4H3,(H,38,40)/t26-,29+;21-,22+;14-,21+/m001/s1
• InChIKey: AVUXTICTLRNIGO-XRJYRXJQSA-N
• XLogP: 17.60
• TPSA: 351.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1964.77
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	7
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)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate (CID 157246377) is methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@H](CC)C(F)(F)F)cc3F)C(=O)OC)c3cccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(N)ccc3C(F)(F)F)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(OC)cnn(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)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate?

The InChIKey is AVUXTICTLRNIGO-XRJYRXJQSA-N. The full InChI is InChI=1S/C35H36F5N3O6.C30H25F8N5O3.C29H26F5N5O5/c1-6-29(35(38,39)40)42-21-16-24(36)31(25(37)17-21)33(44)43-26(34(45)48-5)15-20-10-11-23(32-22(20)9-8-12-41-32)30-27(46-3)13-19(18-49-7-2)14-28(30)47-4;1-3-22(30(36,37)38)41-15-12-19(31)24(20(32)13-15)27(44)42-21(28(45)46-2)11-14-6-7-17(25-16(14)5-4-10-40-25)26-18(29(33,34)35)8-9-23(39)43-26;1-14(29(32,33)34)37-16-11-19(30)24(20(31)12-16)26(40)38-21(28(42)44-4)10-15-7-8-18(25-17(15)6-5-9-35-25)23-22(43-3)13-36-39(2)27(23)41/h8-14,16-17,26,29,42H,6-7,15,18H2,1-5H3,(H,43,44);4-10,12-13,21-22,41H,3,11H2,1-2H3,(H2,39,43)(H,42,44);5-9,11-14,21,37H,10H2,1-4H3,(H,38,40)/t26-,29+;21-,22+;14-,21+/m001/s1.

What are the key properties of methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate?

methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate has a molecular weight of 1964.77 g/mol, XLogP of 17.60, 32 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-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-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 157246377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).