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

C36H34FN5O6 — CID 58032368

IUPAC3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCc1cccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(CC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)c1
InChIInChI=1S/C36H34FN5O6/c1-21-6-5-7-25(16-21)26-13-15-30(38-20-26)40-35(46)39-29(34(44)45)18-23-10-14-27(28(37)17-23)32-41-33(48-42-32)24-11-8-22(9-12-24)19-31(43)47-36(2,3)4/h5-17,20,29H,18-19H2,1-4H3,(H,44,45)(H2,38,39,40,46)
InChIKeyXEMBPZIRRCNEAS-UHFFFAOYSA-N
MW651.70 g/mol
LogP6.61
Rot. Bonds10

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-(3-methylphenyl)-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-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 58032368) has the molecular formula C36H34FN5O6 and a molecular weight of 651.70 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-(3-methylphenyl)-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-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
PubChem CID58032368
Molecular FormulaC36H34FN5O6
Molecular Weight651.70 g/mol
Exact Mass651.25
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-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCc1cccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(CC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)c1
InChIInChI=1S/C36H34FN5O6/c1-21-6-5-7-25(16-21)26-13-15-30(38-20-26)40-35(46)39-29(34(44)45)18-23-10-14-27(28(37)17-23)32-41-33(48-42-32)24-11-8-22(9-12-24)19-31(43)47-36(2,3)4/h5-17,20,29H,18-19H2,1-4H3,(H,44,45)(H2,38,39,40,46)
InChIKeyXEMBPZIRRCNEAS-UHFFFAOYSA-N
XLogP6.61
TPSA156.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylpyridin-2-yl)benzamide
CID 50828876
4-[[(2S)-2-[3-[2-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 45783372
N-(4-methyl-2-pyridinyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829216
3-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11152175
3-[5-[4-(3-fluoro-2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11199189
3-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-fluoroethyl)pyridin-2-amine
CID 11268602
1-[2-Fluoro-4-[3-[2-(methylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]-2-methylpropan-1-one
CID 11484576
N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 11773836
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
CID 24872071
2-[(2-Ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
CID 24873346
1-[[4-[5-(3-Fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid
CID 25128030
4-[[5-[5-[4-(2-Fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid
CID 46908041

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-(3-methylphenyl)-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-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (CID 58032368) 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-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is Cc1cccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(CC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)c1.
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-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is XEMBPZIRRCNEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O6/c1-21-6-5-7-25(16-21)26-13-15-30(38-20-26)40-35(46)39-29(34(44)45)18-23-10-14-27(28(37)17-23)32-41-33(48-42-32)24-11-8-22(9-12-24)19-31(43)47-36(2,3)4/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-(3-methylphenyl)-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-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 651.70 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 58032368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).