3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid

C36H34FN5O7 — CID 58032439

IUPAC3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCOc1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(CC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)cc1
InChIInChI=1S/C36H34FN5O7/c1-36(2,3)48-31(43)19-21-5-8-24(9-6-21)33-41-32(42-49-33)27-15-7-22(17-28(27)37)18-29(34(44)45)39-35(46)40-30-16-12-25(20-38-30)23-10-13-26(47-4)14-11-23/h5-17,20,29H,18-19H2,1-4H3,(H,44,45)(H2,38,39,40,46)
InChIKeyGYPWKLLYNZUJRN-UHFFFAOYSA-N
MW667.69 g/mol
LogP6.31
Rot. Bonds11

About 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid

3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 58032439) has the molecular formula C36H34FN5O7 and a molecular weight of 667.69 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
PubChem CID58032439
Molecular FormulaC36H34FN5O7
Molecular Weight667.69 g/mol
Exact Mass667.24
IUPAC Name3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCOc1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(CC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)cc1
InChIInChI=1S/C36H34FN5O7/c1-36(2,3)48-31(43)19-21-5-8-24(9-6-21)33-41-32(42-49-33)27-15-7-22(17-28(27)37)18-29(34(44)45)39-35(46)40-30-16-12-25(20-38-30)23-10-13-26(47-4)14-11-23/h5-17,20,29H,18-19H2,1-4H3,(H,44,45)(H2,38,39,40,46)
InChIKeyGYPWKLLYNZUJRN-UHFFFAOYSA-N
XLogP6.31
TPSA165.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 16665100
(2S)-2-(3,3-diphenylpropanoylamino)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
CID 137656155
4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136870
N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 51136876
N-[5-[5-[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 51136877
4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136893
Methyl 2-[[5-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate
CID 29151813
N-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-2-pyridyl]-4-[[(3R,5S)-3,5-dimethylmorpholin-4-yl]methyl]benzamide
CID 44449251
4-(diethylaminomethyl)-N-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-2-pyridyl]benzamide
CID 44449281
N-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-2-pyridyl]-4-methyl-benzamide
CID 44449309
3-fluoro-4-methoxy-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]benzamide
CID 53181958
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-amine
CID 92869602

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (CID 58032439) is 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is COc1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(CC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is GYPWKLLYNZUJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O7/c1-36(2,3)48-31(43)19-21-5-8-24(9-6-21)33-41-32(42-49-33)27-15-7-22(17-28(27)37)18-29(34(44)45)39-35(46)40-30-16-12-25(20-38-30)23-10-13-26(47-4)14-11-23/h5-17,20,29H,18-19H2,1-4H3,(H,44,45)(H2,38,39,40,46).
What are the key properties of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 667.69 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 58032439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).