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

C30H31F5N6O4 — CID 146632671

IUPACmethyl (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
SMILESCOC(=O)[C@H](Cc1ccc(C2=NC(C)=C(C)N(C)C2)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C30H31F5N6O4/c1-16-17(2)39(3)14-24(37-16)20-6-5-18(41-8-7-36-27(20)41)13-23(29(43)44-4)38-28(42)26-21(31)11-19(12-22(26)32)40-9-10-45-15-25(40)30(33,34)35/h5-8,11-12,23,25H,9-10,13-15H2,1-4H3,(H,38,42)/t23-,25+/m0/s1
InChIKeyUGBTZXVXLXSBOJ-UKILVPOCSA-N
MW634.61 g/mol
LogP3.88
Rot. Bonds7

About 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

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 (PubChem CID 146632671) has the molecular formula C30H31F5N6O4 and a molecular weight of 634.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID146632671
Molecular FormulaC30H31F5N6O4
Molecular Weight634.61 g/mol
Exact Mass634.23
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](Cc1ccc(C2=NC(C)=C(C)N(C)C2)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C30H31F5N6O4/c1-16-17(2)39(3)14-24(37-16)20-6-5-18(41-8-7-36-27(20)41)13-23(29(43)44-4)38-28(42)26-21(31)11-19(12-22(26)32)40-9-10-45-15-25(40)30(33,34)35/h5-8,11-12,23,25H,9-10,13-15H2,1-4H3,(H,38,42)/t23-,25+/m0/s1
InChIKeyUGBTZXVXLXSBOJ-UKILVPOCSA-N
XLogP3.88
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 166721223
2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583585
(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 166721213
methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 158704648
methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 158042172
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
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
(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 160948721
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
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
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate
CID 146615077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](Cc1ccc(C2=NC(C)=C(C)N(C)C2)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of 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?
The InChIKey is UGBTZXVXLXSBOJ-UKILVPOCSA-N. The full InChI is InChI=1S/C30H31F5N6O4/c1-16-17(2)39(3)14-24(37-16)20-6-5-18(41-8-7-36-27(20)41)13-23(29(43)44-4)38-28(42)26-21(31)11-19(12-22(26)32)40-9-10-45-15-25(40)30(33,34)35/h5-8,11-12,23,25H,9-10,13-15H2,1-4H3,(H,38,42)/t23-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 634.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146632671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).