methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

C33H27F6N5O5 — CID 146631847

IUPACmethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc3cc(F)ccc3n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H27F6N5O5/c1-42-26-6-3-18(34)11-17(26)12-22(31(42)46)21-5-4-19(44-8-7-40-29(21)44)15-25(32(47)48-2)41-30(45)28-23(35)13-20(14-24(28)36)43-9-10-49-16-27(43)33(37,38)39/h3-8,11-14,25,27H,9-10,15-16H2,1-2H3,(H,41,45)/t25-,27+/m0/s1
InChIKeyPROPRPKUSRYFBM-AHKZPQOWSA-N
MW687.60 g/mol
LogP4.55
Rot. Bonds7

About methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1-methyl-2-oxoquinolin-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-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 146631847) has the molecular formula C33H27F6N5O5 and a molecular weight of 687.60 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1-methyl-2-oxoquinolin-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-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
PubChem CID146631847
Molecular FormulaC33H27F6N5O5
Molecular Weight687.60 g/mol
Exact Mass687.19
IUPAC Namemethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc3cc(F)ccc3n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H27F6N5O5/c1-42-26-6-3-18(34)11-17(26)12-22(31(42)46)21-5-4-19(44-8-7-40-29(21)44)15-25(32(47)48-2)41-30(45)28-23(35)13-20(14-24(28)36)43-9-10-49-16-27(43)33(37,38)39/h3-8,11-14,25,27H,9-10,15-16H2,1-2H3,(H,41,45)/t25-,27+/m0/s1
InChIKeyPROPRPKUSRYFBM-AHKZPQOWSA-N
XLogP4.55
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.60
LogP ≤ 54.55
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-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate with MolForge

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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-(6-fluoro-1-methyl-2-oxoquinolin-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-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 146631847) is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1-methyl-2-oxoquinolin-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-(6-fluoro-1-methyl-2-oxoquinolin-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-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2cc3cc(F)ccc3n(C)c2=O)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-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
The InChIKey is PROPRPKUSRYFBM-AHKZPQOWSA-N. The full InChI is InChI=1S/C33H27F6N5O5/c1-42-26-6-3-18(34)11-17(26)12-22(31(42)46)21-5-4-19(44-8-7-40-29(21)44)15-25(32(47)48-2)41-30(45)28-23(35)13-20(14-24(28)36)43-9-10-49-16-27(43)33(37,38)39/h3-8,11-14,25,27H,9-10,15-16H2,1-2H3,(H,41,45)/t25-,27+/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-(6-fluoro-1-methyl-2-oxoquinolin-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-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 687.60 g/mol, XLogP of 4.55, 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-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 146631847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).