methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate

C31H34F4N4O5 — CID 159592650

IUPACmethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c(C)c1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C31H34F4N4O5/c1-16-11-20(7-8-22(16)27-29(41)38(5)19(4)18(3)36-27)13-24(30(42)43-6)37-28(40)26-17(2)12-21(14-23(26)32)39-9-10-44-15-25(39)31(33,34)35/h7-8,11-12,14,24-25H,9-10,13,15H2,1-6H3,(H,37,40)/t24-,25+/m0/s1
InChIKeyJXLZAUYGVOWAJW-LOSJGSFVSA-N
MW618.63 g/mol
LogP4.10
Rot. Bonds7

About methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate

methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate (PubChem CID 159592650) has the molecular formula C31H34F4N4O5 and a molecular weight of 618.63 g/mol. Its IUPAC name is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate
PubChem CID159592650
Molecular FormulaC31H34F4N4O5
Molecular Weight618.63 g/mol
Exact Mass618.25
IUPAC Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c(C)c1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C31H34F4N4O5/c1-16-11-20(7-8-22(16)27-29(41)38(5)19(4)18(3)36-27)13-24(30(42)43-6)37-28(40)26-17(2)12-21(14-23(26)32)39-9-10-44-15-25(39)31(33,34)35/h7-8,11-12,14,24-25H,9-10,13,15H2,1-6H3,(H,37,40)/t24-,25+/m0/s1
InChIKeyJXLZAUYGVOWAJW-LOSJGSFVSA-N
XLogP4.10
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate with MolForge

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Related Compounds

(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid
CID 146615538
methyl (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
CID 146632296
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 146614662
(2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146614630
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
CID 146615203
2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
CID 158503850
2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxo-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
CID 158351907
2,6-difluoro-N-[(2S)-3-oxo-1-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]butan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;2,6-difluoro-N-[(2S)-3-oxo-1-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]butan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;2,6-difluoro-N-[(2S)-3-oxo-1-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]butan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
CID 165017694
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate
CID 158965394
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
CID 160670244
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2H-pyrazin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 146632671
lithium;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopteridin-3-yl)quinolin-5-yl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopteridin-3-yl)quinolin-5-yl]propanoate;oxolane;hydroxide
CID 159244911

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate (CID 159592650) is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c(C)c1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate?
The InChIKey is JXLZAUYGVOWAJW-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H34F4N4O5/c1-16-11-20(7-8-22(16)27-29(41)38(5)19(4)18(3)36-27)13-24(30(42)43-6)37-28(40)26-17(2)12-21(14-23(26)32)39-9-10-44-15-25(39)31(33,34)35/h7-8,11-12,14,24-25H,9-10,13,15H2,1-6H3,(H,37,40)/t24-,25+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate?
methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate has a molecular weight of 618.63 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate is sourced from PubChem (CID 159592650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).