methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoate

C100H83F18N15O12 — CID 158328415

About methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-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-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoate (PubChem CID 158328415) has the molecular formula C100H83F18N15O12 and a molecular weight of 2028.82 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-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-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-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoate
• PubChem CID: 158328415
• Molecular Formula: C100H83F18N15O12
• Molecular Weight: 2028.82 g/mol
• Exact Mass: 2027.61
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4ccncc4n(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(-c3cc4ccncc4n(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(-c3cc4cnccc4n(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C34H27F8N5O4.2C33H28F5N5O4/c1-4-25(33(37,38)39)45-17-13-21(35)27(22(36)14-17)30(48)46-23(32(50)51-3)12-16-7-8-20(29-18(16)6-5-10-44-29)26-28(34(40,41)42)19-9-11-43-15-24(19)47(2)31(26)49;1-4-27(33(36,37)38)41-19-14-23(34)28(24(35)15-19)30(44)42-25(32(46)47-3)13-17-7-8-21(29-20(17)6-5-10-40-29)22-12-18-16-39-11-9-26(18)43(2)31(22)45;1-4-27(33(36,37)38)41-19-14-23(34)28(24(35)15-19)30(44)42-25(32(46)47-3)13-17-7-8-21(29-20(17)6-5-10-40-29)22-12-18-9-11-39-16-26(18)43(2)31(22)45/h5-11,13-15,23,25,45H,4,12H2,1-3H3,(H,46,48);2*5-12,14-16,25,27,41H,4,13H2,1-3H3,(H,42,44)/t23-,25+;2*25-,27+/m000/s1
• InChIKey: GPRWEJILJLSCBE-RCEMCXIQSA-N
• XLogP: 18.10
• TPSA: 345.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.82
LogP ≤ 5	18.10
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-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-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-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoate (CID 158328415) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-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-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-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-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4ccncc4n(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(-c3cc4ccncc4n(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(-c3cc4cnccc4n(C)c3=O)c3ncccc23)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-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoate?

The InChIKey is GPRWEJILJLSCBE-RCEMCXIQSA-N. The full InChI is InChI=1S/C34H27F8N5O4.2C33H28F5N5O4/c1-4-25(33(37,38)39)45-17-13-21(35)27(22(36)14-17)30(48)46-23(32(50)51-3)12-16-7-8-20(29-18(16)6-5-10-44-29)26-28(34(40,41)42)19-9-11-43-15-24(19)47(2)31(26)49;1-4-27(33(36,37)38)41-19-14-23(34)28(24(35)15-19)30(44)42-25(32(46)47-3)13-17-7-8-21(29-20(17)6-5-10-40-29)22-12-18-16-39-11-9-26(18)43(2)31(22)45;1-4-27(33(36,37)38)41-19-14-23(34)28(24(35)15-19)30(44)42-25(32(46)47-3)13-17-7-8-21(29-20(17)6-5-10-40-29)22-12-18-9-11-39-16-26(18)43(2)31(22)45/h5-11,13-15,23,25,45H,4,12H2,1-3H3,(H,46,48);2*5-12,14-16,25,27,41H,4,13H2,1-3H3,(H,42,44)/t23-,25+;2*25-,27+/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-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-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-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoate has a molecular weight of 2028.82 g/mol, XLogP of 18.10, 27 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-(1-methyl-2-oxo-1,6-naphthyridin-3-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-1,7-naphthyridin-3-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-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoate is sourced from PubChem (CID 158328415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).