methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate

C105H101F24N13O15 — CID 159301696

About methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate

methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate (PubChem CID 159301696) has the molecular formula C105H101F24N13O15 and a molecular weight of 2240.99 g/mol. Its IUPAC name is methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate
• PubChem CID: 159301696
• Molecular Formula: C105H101F24N13O15
• Molecular Weight: 2240.99 g/mol
• Exact Mass: 2239.72
• IUPAC Name: methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate
• SMILES: C.C.C.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nc(C(F)(F)F)ccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C)c(N(C)C)cn(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nccc(OC3CC3)c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C34H27F11N4O5.C34H28F8N4O5.C34H34F5N5O5.3CH4/c1-15-10-20(32(37,38)39)26(30(51)48(15)2)19-5-4-16(18-6-7-24(33(40,41)42)47-28(18)19)11-23(31(52)53-3)46-29(50)27-21(35)12-17(13-22(27)36)49-8-9-54-14-25(49)34(43,44)45;1-49-32(48)24(45-31(47)27-22(35)14-18(15-23(27)36)46-11-12-50-16-26(46)33(37,38)39)13-17-4-7-21(29-20(17)3-2-9-43-29)30-28(34(40,41)42)25(8-10-44-30)51-19-5-6-19;1-18-26(42(2)3)16-43(4)32(46)28(18)22-9-8-19(21-7-6-10-40-30(21)22)13-25(33(47)48-5)41-31(45)29-23(35)14-20(15-24(29)36)44-11-12-49-17-27(44)34(37,38)39;;;/h4-7,10,12-13,23,25H,8-9,11,14H2,1-3H3,(H,46,50);2-4,7-10,14-15,19,24,26H,5-6,11-13,16H2,1H3,(H,45,47);6-10,14-16,25,27H,11-13,17H2,1-5H3,(H,41,45);3*1H4/t23-,25+;24-,26+;25-,27+;;;/m000.../s1
• InChIKey: LBKNHHXQVBQUPG-FQZHWSRQSA-N
• XLogP: 19.37
• TPSA: 311.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2240.99
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate?

The IUPAC name of methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate (CID 159301696) is methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate.

What is the SMILES notation for methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate?

The canonical SMILES for methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate is C.C.C.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nc(C(F)(F)F)ccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C)c(N(C)C)cn(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nccc(OC3CC3)c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

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

The InChIKey is LBKNHHXQVBQUPG-FQZHWSRQSA-N. The full InChI is InChI=1S/C34H27F11N4O5.C34H28F8N4O5.C34H34F5N5O5.3CH4/c1-15-10-20(32(37,38)39)26(30(51)48(15)2)19-5-4-16(18-6-7-24(33(40,41)42)47-28(18)19)11-23(31(52)53-3)46-29(50)27-21(35)12-17(13-22(27)36)49-8-9-54-14-25(49)34(43,44)45;1-49-32(48)24(45-31(47)27-22(35)14-18(15-23(27)36)46-11-12-50-16-26(46)33(37,38)39)13-17-4-7-21(29-20(17)3-2-9-43-29)30-28(34(40,41)42)25(8-10-44-30)51-19-5-6-19;1-18-26(42(2)3)16-43(4)32(46)28(18)22-9-8-19(21-7-6-10-40-30(21)22)13-25(33(47)48-5)41-31(45)29-23(35)14-20(15-24(29)36)44-11-12-49-17-27(44)34(37,38)39;;;/h4-7,10,12-13,23,25H,8-9,11,14H2,1-3H3,(H,46,50);2-4,7-10,14-15,19,24,26H,5-6,11-13,16H2,1H3,(H,45,47);6-10,14-16,25,27H,11-13,17H2,1-5H3,(H,41,45);3*1H4/t23-,25+;24-,26+;25-,27+;;;/m000.../s1.

What are the key properties of methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate?

methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate has a molecular weight of 2240.99 g/mol, XLogP of 19.37, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate is sourced from PubChem (CID 159301696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).