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

C100H91F24N13O14 — CID 158044146

IUPACmethane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
SMILESC.C.CCOc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)OC)c3cccnc23)c1C(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(N2C[C@H](C)OC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nc(N)ccc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H30F8N4O5.C33H28F8N4O5.C31H25F8N5O4.2CH4/c1-16-10-22(33(37,38)39)27(31(48)45(16)3)21-8-7-18(20-6-5-9-43-29(20)21)11-25(32(49)50-4)44-30(47)28-23(35)12-19(13-24(28)36)46-14-17(2)51-15-26(46)34(40,41)42;1-3-50-24-8-10-43-29(27(24)33(39,40)41)20-7-6-17(19-5-4-9-42-28(19)20)13-23(31(47)48-2)44-30(46)26-21(34)14-18(15-22(26)35)45-11-12-49-16-25(45)32(36,37)38;1-47-29(46)22(42-28(45)25-20(32)12-16(13-21(25)33)44-9-10-48-14-23(44)31(37,38)39)11-15-4-5-18(26-17(15)3-2-8-41-26)27-19(30(34,35)36)6-7-24(40)43-27;;/h5-10,12-13,17,25-26H,11,14-15H2,1-4H3,(H,44,47);4-10,14-15,23,25H,3,11-13,16H2,1-2H3,(H,44,46);2-8,12-13,22-23H,9-11,14H2,1H3,(H2,40,43)(H,42,45);2*1H4/t17-,25-,26+;23-,25+;22-,23+;;/m000../s1
InChIKeyFIRZOGLGOMUZHX-LFAWDQANSA-N
MW2154.86 g/mol
LogP18.88
Rot. Bonds23

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

methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (PubChem CID 158044146) has the molecular formula C100H91F24N13O14 and a molecular weight of 2154.86 g/mol. Its IUPAC name is methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate.

Molecular Properties

Compound Namemethane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
PubChem CID158044146
Molecular FormulaC100H91F24N13O14
Molecular Weight2154.86 g/mol
Exact Mass2153.64
IUPAC Namemethane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
SMILESC.C.CCOc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)OC)c3cccnc23)c1C(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(N2C[C@H](C)OC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nc(N)ccc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H30F8N4O5.C33H28F8N4O5.C31H25F8N5O4.2CH4/c1-16-10-22(33(37,38)39)27(31(48)45(16)3)21-8-7-18(20-6-5-9-43-29(20)21)11-25(32(49)50-4)44-30(47)28-23(35)12-19(13-24(28)36)46-14-17(2)51-15-26(46)34(40,41)42;1-3-50-24-8-10-43-29(27(24)33(39,40)41)20-7-6-17(19-5-4-9-42-28(19)20)13-23(31(47)48-2)44-30(46)26-21(34)14-18(15-22(26)35)45-11-12-49-16-25(45)32(36,37)38;1-47-29(46)22(42-28(45)25-20(32)12-16(13-21(25)33)44-9-10-48-14-23(44)31(37,38)39)11-15-4-5-18(26-17(15)3-2-8-41-26)27-19(30(34,35)36)6-7-24(40)43-27;;/h5-10,12-13,17,25-26H,11,14-15H2,1-4H3,(H,44,47);4-10,14-15,23,25H,3,11-13,16H2,1-2H3,(H,44,46);2-8,12-13,22-23H,9-11,14H2,1H3,(H2,40,43)(H,42,45);2*1H4/t17-,25-,26+;23-,25+;22-,23+;;/m000../s1
InChIKeyFIRZOGLGOMUZHX-LFAWDQANSA-N
XLogP18.88
TPSA325.31 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002154.86
LogP ≤ 518.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Related Compounds

US11116760, Example 93
CID 146566775
US11116760, Example 99
CID 146566791
US11116760, Example 92
CID 146567055
US11116760, Example 233
CID 146614666
US11116760, Example 193
CID 146615047
US11116760, Example 275
CID 146615254
[4-[6-Amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]pyridin-3-yl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58886424
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methyl]prop-2-enamide
CID 126602325
2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
CID 146566776
2-[[2,6-Difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
CID 146566779
2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
CID 146566793
2-[[2,6-Difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
CID 146566796

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?
The IUPAC name of methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (CID 158044146) is methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate.
What is the SMILES notation for methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?
The canonical SMILES for methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate is C.C.CCOc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)OC)c3cccnc23)c1C(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(N2C[C@H](C)OC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nc(N)ccc2C(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-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?
The InChIKey is FIRZOGLGOMUZHX-LFAWDQANSA-N. The full InChI is InChI=1S/C34H30F8N4O5.C33H28F8N4O5.C31H25F8N5O4.2CH4/c1-16-10-22(33(37,38)39)27(31(48)45(16)3)21-8-7-18(20-6-5-9-43-29(20)21)11-25(32(49)50-4)44-30(47)28-23(35)12-19(13-24(28)36)46-14-17(2)51-15-26(46)34(40,41)42;1-3-50-24-8-10-43-29(27(24)33(39,40)41)20-7-6-17(19-5-4-9-42-28(19)20)13-23(31(47)48-2)44-30(46)26-21(34)14-18(15-22(26)35)45-11-12-49-16-25(45)32(36,37)38;1-47-29(46)22(42-28(45)25-20(32)12-16(13-21(25)33)44-9-10-48-14-23(44)31(37,38)39)11-15-4-5-18(26-17(15)3-2-8-41-26)27-19(30(34,35)36)6-7-24(40)43-27;;/h5-10,12-13,17,25-26H,11,14-15H2,1-4H3,(H,44,47);4-10,14-15,23,25H,3,11-13,16H2,1-2H3,(H,44,46);2-8,12-13,22-23H,9-11,14H2,1H3,(H2,40,43)(H,42,45);2*1H4/t17-,25-,26+;23-,25+;22-,23+;;/m000../s1.
What are the key properties of methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?
methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate has a molecular weight of 2154.86 g/mol, XLogP of 18.88, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2S)-3-[8-[6-amino-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-[(2S,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 158044146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).