ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate

C37H38F5N3O4 — CID 71475553

IUPACethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate
SMILESCCOC(=O)CCCN(C)C(c1ccccc1)[C@@H]1CNc2c(Cc3c(F)cccc3C(F)(F)F)c(C)c(-c3cccc(OC)c3F)c(=O)n21
InChIInChI=1S/C37H38F5N3O4/c1-5-49-31(46)18-11-19-44(3)34(23-12-7-6-8-13-23)29-21-43-35-25(20-26-27(37(40,41)42)15-10-16-28(26)38)22(2)32(36(47)45(29)35)24-14-9-17-30(48-4)33(24)39/h6-10,12-17,29,34,43H,5,11,18-21H2,1-4H3/t29-,34?/m0/s1
InChIKeyNZENTJYWSAYSSG-MIXNXMPVSA-N
MW683.72 g/mol
LogP7.70
Rot. Bonds12

About ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate

ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate (PubChem CID 71475553) has the molecular formula C37H38F5N3O4 and a molecular weight of 683.72 g/mol. Its IUPAC name is ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate
PubChem CID71475553
Molecular FormulaC37H38F5N3O4
Molecular Weight683.72 g/mol
Exact Mass683.28
IUPAC Nameethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate
SMILESCCOC(=O)CCCN(C)C(c1ccccc1)[C@@H]1CNc2c(Cc3c(F)cccc3C(F)(F)F)c(C)c(-c3cccc(OC)c3F)c(=O)n21
InChIInChI=1S/C37H38F5N3O4/c1-5-49-31(46)18-11-19-44(3)34(23-12-7-6-8-13-23)29-21-43-35-25(20-26-27(37(40,41)42)15-10-16-28(26)38)22(2)32(36(47)45(29)35)24-14-9-17-30(48-4)33(24)39/h6-10,12-17,29,34,43H,5,11,18-21H2,1-4H3/t29-,34?/m0/s1
InChIKeyNZENTJYWSAYSSG-MIXNXMPVSA-N
XLogP7.70
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.72
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate?
The IUPAC name of ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate (CID 71475553) is ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate.
What is the SMILES notation for ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate?
The canonical SMILES for ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate is CCOC(=O)CCCN(C)C(c1ccccc1)[C@@H]1CNc2c(Cc3c(F)cccc3C(F)(F)F)c(C)c(-c3cccc(OC)c3F)c(=O)n21.
What is the InChIKey of ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate?
The InChIKey is NZENTJYWSAYSSG-MIXNXMPVSA-N. The full InChI is InChI=1S/C37H38F5N3O4/c1-5-49-31(46)18-11-19-44(3)34(23-12-7-6-8-13-23)29-21-43-35-25(20-26-27(37(40,41)42)15-10-16-28(26)38)22(2)32(36(47)45(29)35)24-14-9-17-30(48-4)33(24)39/h6-10,12-17,29,34,43H,5,11,18-21H2,1-4H3/t29-,34?/m0/s1.
What are the key properties of ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate?
ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate has a molecular weight of 683.72 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate is sourced from PubChem (CID 71475553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).