methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate

C99H98F15N13O14 — CID 160734082

About methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate (PubChem CID 160734082) has the molecular formula C99H98F15N13O14 and a molecular weight of 1978.92 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-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)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-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate
• PubChem CID: 160734082
• Molecular Formula: C99H98F15N13O14
• Molecular Weight: 1978.92 g/mol
• Exact Mass: 1977.71
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)c(C)c3OC)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)ccc3OC)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nn(C)c(=O)cc3C)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C38H41F5N4O6.C31H29F5N4O4.C30H28F5N5O4/c1-6-31(38(41,42)43)45-24-18-27(39)33(28(40)19-24)36(48)46-29(37(49)52-5)16-22-9-10-26(34-25(22)8-7-11-44-34)32-30(50-3)17-23(21(2)35(32)51-4)20-47-12-14-53-15-13-47;1-5-25(31(34,35)36)39-18-14-21(32)26(22(33)15-18)29(41)40-23(30(42)44-4)13-17-9-10-20(27-19(17)7-6-12-37-27)28-24(43-3)11-8-16(2)38-28;1-5-23(30(33,34)35)37-17-13-20(31)25(21(32)14-17)28(42)38-22(29(43)44-4)12-16-8-9-19(27-18(16)7-6-10-36-27)26-15(2)11-24(41)40(3)39-26/h7-11,17-19,29,31,45H,6,12-16,20H2,1-5H3,(H,46,48);6-12,14-15,23,25,39H,5,13H2,1-4H3,(H,40,41);6-11,13-14,22-23,37H,5,12H2,1-4H3,(H,38,42)/t29-,31+;23-,25+;22-,23+/m000/s1
• InChIKey: RUSIRHNQGCGGAD-DKZPAPTLSA-N
• XLogP: 17.61
• TPSA: 328.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1978.92
LogP ≤ 5	17.61
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-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)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-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate (CID 160734082) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)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-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)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-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)c(C)c3OC)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)ccc3OC)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nn(C)c(=O)cc3C)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-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate?

The InChIKey is RUSIRHNQGCGGAD-DKZPAPTLSA-N. The full InChI is InChI=1S/C38H41F5N4O6.C31H29F5N4O4.C30H28F5N5O4/c1-6-31(38(41,42)43)45-24-18-27(39)33(28(40)19-24)36(48)46-29(37(49)52-5)16-22-9-10-26(34-25(22)8-7-11-44-34)32-30(50-3)17-23(21(2)35(32)51-4)20-47-12-14-53-15-13-47;1-5-25(31(34,35)36)39-18-14-21(32)26(22(33)15-18)29(41)40-23(30(42)44-4)13-17-9-10-20(27-19(17)7-6-12-37-27)28-24(43-3)11-8-16(2)38-28;1-5-23(30(33,34)35)37-17-13-20(31)25(21(32)14-17)28(42)38-22(29(43)44-4)12-16-8-9-19(27-18(16)7-6-10-36-27)26-15(2)11-24(41)40(3)39-26/h7-11,17-19,29,31,45H,6,12-16,20H2,1-5H3,(H,46,48);6-12,14-15,23,25,39H,5,13H2,1-4H3,(H,40,41);6-11,13-14,22-23,37H,5,12H2,1-4H3,(H,38,42)/t29-,31+;23-,25+;22-,23+/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-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate?

methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate has a molecular weight of 1978.92 g/mol, XLogP of 17.61, 32 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-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-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-6-oxopyridazin-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-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate is sourced from PubChem (CID 160734082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).