2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

C28H27F2N3O6 — CID 146583576

IUPAC2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)n3ccnc23)c(OC)c1
InChIInChI=1S/C28H27F2N3O6/c1-4-39-15-16-12-22(37-2)24(23(13-16)38-3)18-9-8-17(33-11-10-31-26(18)33)14-21(28(35)36)32-27(34)25-19(29)6-5-7-20(25)30/h5-13,21H,4,14-15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyRNAKGVDVRHBSDE-UHFFFAOYSA-N
MW539.54 g/mol
LogP4.26
Rot. Bonds11

About 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583576) has the molecular formula C28H27F2N3O6 and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583576
Molecular FormulaC28H27F2N3O6
Molecular Weight539.54 g/mol
Exact Mass539.19
IUPAC Name2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)n3ccnc23)c(OC)c1
InChIInChI=1S/C28H27F2N3O6/c1-4-39-15-16-12-22(37-2)24(23(13-16)38-3)18-9-8-17(33-11-10-31-26(18)33)14-21(28(35)36)32-27(34)25-19(29)6-5-7-20(25)30/h5-13,21H,4,14-15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyRNAKGVDVRHBSDE-UHFFFAOYSA-N
XLogP4.26
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
CID 146584593
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate
CID 158854367
(2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate
CID 165076544
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583693
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583751
(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
CID 163465229
(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid
CID 164965218
(2R)-5-amino-2-[(2-fluoro-6-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 107829710
methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,4-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 157074887
methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 160653032
(2S)-2-[(2,6-difluoro-4-morpholin-5-id-4-ylbenzoyl)amino]-3-[(1S)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid;fermium
CID 177027639
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583576) is 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)n3ccnc23)c(OC)c1.
What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is RNAKGVDVRHBSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O6/c1-4-39-15-16-12-22(37-2)24(23(13-16)38-3)18-9-8-17(33-11-10-31-26(18)33)14-21(28(35)36)32-27(34)25-19(29)6-5-7-20(25)30/h5-13,21H,4,14-15H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 539.54 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).