methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate

C101H87F21N12O13 — CID 158351785

About methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate

methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate (PubChem CID 158351785) has the molecular formula C101H87F21N12O13 and a molecular weight of 2075.84 g/mol. Its IUPAC name is methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate
• PubChem CID: 158351785
• Molecular Formula: C101H87F21N12O13
• Molecular Weight: 2075.84 g/mol
• Exact Mass: 2074.62
• IUPAC Name: methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C4CC4)n(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C2CC2)C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(OC)c3ccccc3n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C)C(F)(F)F)cc1F
• InChI: InChI=1S/C34H30F8N4O4.C34H29F5N4O5.C33H28F8N4O4/c1-4-26(34(40,41)42)44-18-13-22(35)28(23(36)14-18)30(47)45-24(32(49)50-3)12-17-9-10-20(29-19(17)6-5-11-43-29)27-21(33(37,38)39)15-25(16-7-8-16)46(2)31(27)48;1-17(34(37,38)39)41-19-15-23(35)28(24(36)16-19)31(44)42-25(33(46)48-4)14-18-11-12-22(29-20(18)9-7-13-40-29)27-30(47-3)21-8-5-6-10-26(21)43(2)32(27)45;1-15-11-21(32(36,37)38)25(30(47)45(15)2)20-9-8-17(19-5-4-10-42-27(19)20)12-24(31(48)49-3)44-29(46)26-22(34)13-18(14-23(26)35)43-28(16-6-7-16)33(39,40)41/h5-6,9-11,13-16,24,26,44H,4,7-8,12H2,1-3H3,(H,45,47);5-13,15-17,25,41H,14H2,1-4H3,(H,42,44);4-5,8-11,13-14,16,24,28,43H,6-7,12H2,1-3H3,(H,44,46)/t24-,26+;17-,25+;24-,28+/m010/s1
• InChIKey: GSKFCPAJALWZPB-ASILUCELSA-N
• XLogP: 19.43
• TPSA: 316.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2075.84
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate (CID 158351785) is methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C4CC4)n(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C2CC2)C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(OC)c3ccccc3n(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-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate?

The InChIKey is GSKFCPAJALWZPB-ASILUCELSA-N. The full InChI is InChI=1S/C34H30F8N4O4.C34H29F5N4O5.C33H28F8N4O4/c1-4-26(34(40,41)42)44-18-13-22(35)28(23(36)14-18)30(47)45-24(32(49)50-3)12-17-9-10-20(29-19(17)6-5-11-43-29)27-21(33(37,38)39)15-25(16-7-8-16)46(2)31(27)48;1-17(34(37,38)39)41-19-15-23(35)28(24(36)16-19)31(44)42-25(33(46)48-4)14-18-11-12-22(29-20(18)9-7-13-40-29)27-30(47-3)21-8-5-6-10-26(21)43(2)32(27)45;1-15-11-21(32(36,37)38)25(30(47)45(15)2)20-9-8-17(19-5-4-10-42-27(19)20)12-24(31(48)49-3)44-29(46)26-22(34)13-18(14-23(26)35)43-28(16-6-7-16)33(39,40)41/h5-6,9-11,13-16,24,26,44H,4,7-8,12H2,1-3H3,(H,45,47);5-13,15-17,25,41H,14H2,1-4H3,(H,42,44);4-5,8-11,13-14,16,24,28,43H,6-7,12H2,1-3H3,(H,44,46)/t24-,26+;17-,25+;24-,28+/m010/s1.

What are the key properties of methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate?

methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 2075.84 g/mol, XLogP of 19.43, 28 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 158351785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).