(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine

C61H71BrF6N6O11 — CID 159077678

IUPAC(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine
SMILESC.COC(=O)c1c(C)cc(Br)cc1F.C[C@H]1COCCN1.Cc1cc(N2CCOC[C@@H]2C)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)C(=O)O.Cc1cc(N2CCOC[C@@H]2C)cc(F)c1C(=O)O
InChIInChI=1S/C33H32F4N4O5.C13H16FNO3.C9H8BrFO2.C5H11NO.CH4/c1-17-12-21(41-10-11-46-16-19(41)3)15-25(34)27(17)30(42)39-26(32(44)45)14-20-7-8-23(29-22(20)6-5-9-38-29)28-24(33(35,36)37)13-18(2)40(4)31(28)43;1-8-5-10(6-11(14)12(8)13(16)17)15-3-4-18-7-9(15)2;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-5-4-7-3-2-6-5;/h5-9,12-13,15,19,26H,10-11,14,16H2,1-4H3,(H,39,42)(H,44,45);5-6,9H,3-4,7H2,1-2H3,(H,16,17);3-4H,1-2H3;5-6H,2-4H2,1H3;1H4/t19-,26-;9-;;5-;/m00.0./s1
InChIKeyKALNAMDMNRHYEY-WGVXEQSESA-N
MW1258.16 g/mol
LogP10.40
Rot. Bonds10

About (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine

(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine (PubChem CID 159077678) has the molecular formula C61H71BrF6N6O11 and a molecular weight of 1258.16 g/mol. Its IUPAC name is (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine.

Molecular Properties

Compound Name(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine
PubChem CID159077678
Molecular FormulaC61H71BrF6N6O11
Molecular Weight1258.16 g/mol
Exact Mass1256.43
IUPAC Name(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine
SMILESC.COC(=O)c1c(C)cc(Br)cc1F.C[C@H]1COCCN1.Cc1cc(N2CCOC[C@@H]2C)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)C(=O)O.Cc1cc(N2CCOC[C@@H]2C)cc(F)c1C(=O)O
InChIInChI=1S/C33H32F4N4O5.C13H16FNO3.C9H8BrFO2.C5H11NO.CH4/c1-17-12-21(41-10-11-46-16-19(41)3)15-25(34)27(17)30(42)39-26(32(44)45)14-20-7-8-23(29-22(20)6-5-9-38-29)28-24(33(35,36)37)13-18(2)40(4)31(28)43;1-8-5-10(6-11(14)12(8)13(16)17)15-3-4-18-7-9(15)2;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-5-4-7-3-2-6-5;/h5-9,12-13,15,19,26H,10-11,14,16H2,1-4H3,(H,39,42)(H,44,45);5-6,9H,3-4,7H2,1-2H3,(H,16,17);3-4H,1-2H3;5-6H,2-4H2,1H3;1H4/t19-,26-;9-;;5-;/m00.0./s1
InChIKeyKALNAMDMNRHYEY-WGVXEQSESA-N
XLogP10.40
TPSA211.09 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.16
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine with MolForge

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Related Compounds

US11116760, Example 136
CID 146566803
US11116760, Example 94
CID 146566832
US11116760, Example 131
CID 146566851
US11116760, Example 137
CID 146566911
US11116760, Example 122
CID 146566947
US11116760, Example 130
CID 146567051
US11116760, Example 141
CID 146567080
US11116760, Example 104
CID 146567105
US11116760, Example 102
CID 146567269
US11116760, Example 95
CID 146567270
US11116760, Example 106
CID 146567276
US11116760, Example 96
CID 146567290

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine?
The IUPAC name of (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine (CID 159077678) is (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine.
What is the SMILES notation for (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine?
The canonical SMILES for (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine is C.COC(=O)c1c(C)cc(Br)cc1F.C[C@H]1COCCN1.Cc1cc(N2CCOC[C@@H]2C)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)C(=O)O.Cc1cc(N2CCOC[C@@H]2C)cc(F)c1C(=O)O.
What is the InChIKey of (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine?
The InChIKey is KALNAMDMNRHYEY-WGVXEQSESA-N. The full InChI is InChI=1S/C33H32F4N4O5.C13H16FNO3.C9H8BrFO2.C5H11NO.CH4/c1-17-12-21(41-10-11-46-16-19(41)3)15-25(34)27(17)30(42)39-26(32(44)45)14-20-7-8-23(29-22(20)6-5-9-38-29)28-24(33(35,36)37)13-18(2)40(4)31(28)43;1-8-5-10(6-11(14)12(8)13(16)17)15-3-4-18-7-9(15)2;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-5-4-7-3-2-6-5;/h5-9,12-13,15,19,26H,10-11,14,16H2,1-4H3,(H,39,42)(H,44,45);5-6,9H,3-4,7H2,1-2H3,(H,16,17);3-4H,1-2H3;5-6H,2-4H2,1H3;1H4/t19-,26-;9-;;5-;/m00.0./s1.
What are the key properties of (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine?
(2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine has a molecular weight of 1258.16 g/mol, XLogP of 10.40, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoic acid;2-fluoro-6-methyl-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;methane;methyl 4-bromo-2-fluoro-6-methylbenzoate;(3S)-3-methylmorpholine is sourced from PubChem (CID 159077678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).