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

C31H32FN5O6 — CID 58032322

IUPAC2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCCc1ccc(NC(=O)NC(Cc2ccc(-c3noc(-c4ccc(CC(=O)OC(C)(C)C)cc4)n3)c(F)c2)C(=O)O)nc1
InChIInChI=1S/C31H32FN5O6/c1-5-18-9-13-25(33-17-18)35-30(41)34-24(29(39)40)15-20-8-12-22(23(32)14-20)27-36-28(43-37-27)21-10-6-19(7-11-21)16-26(38)42-31(2,3)4/h6-14,17,24H,5,15-16H2,1-4H3,(H,39,40)(H2,33,34,35,41)
InChIKeyTUWXCXCIYPCOEV-UHFFFAOYSA-N
MW589.62 g/mol
LogP5.20
Rot. Bonds10

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

2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 58032322) has the molecular formula C31H32FN5O6 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID58032322
Molecular FormulaC31H32FN5O6
Molecular Weight589.62 g/mol
Exact Mass589.23
IUPAC Name2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCCc1ccc(NC(=O)NC(Cc2ccc(-c3noc(-c4ccc(CC(=O)OC(C)(C)C)cc4)n3)c(F)c2)C(=O)O)nc1
InChIInChI=1S/C31H32FN5O6/c1-5-18-9-13-25(33-17-18)35-30(41)34-24(29(39)40)15-20-8-12-22(23(32)14-20)27-36-28(43-37-27)21-10-6-19(7-11-21)16-26(38)42-31(2,3)4/h6-14,17,24H,5,15-16H2,1-4H3,(H,39,40)(H2,33,34,35,41)
InChIKeyTUWXCXCIYPCOEV-UHFFFAOYSA-N
XLogP5.20
TPSA156.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]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-[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-N-[(pyridin-3-YL)methyl]benzamide
CID 50828929
4-{4-[5-(3-Fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-YL]pyridin-2-YL}morpholine
CID 53133386
4-[[(2S)-2-[3-[2-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 45783372
4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-pyridin-2-ylbenzamide
CID 50828630
N-(4-methyl-2-pyridinyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829216
methyl 4-[3-(4-fluorobenzoyl)-4-hydroxy-5-oxo-1-(pyridin-2-yl)-2,5-dihydro-1H-pyrrol-2-yl]benzoate
CID 5736259
6-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-5-pyridin-4-yl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
CID 136962130
3-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11152175
N-methyl-3-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 11175463
3-[5-[4-(2,2-difluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11186543
3-[5-(4-cyclopentyl-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11186785

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 58032322) is 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CCc1ccc(NC(=O)NC(Cc2ccc(-c3noc(-c4ccc(CC(=O)OC(C)(C)C)cc4)n3)c(F)c2)C(=O)O)nc1.
What is the InChIKey of 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is TUWXCXCIYPCOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O6/c1-5-18-9-13-25(33-17-18)35-30(41)34-24(29(39)40)15-20-8-12-22(23(32)14-20)27-36-28(43-37-27)21-10-6-19(7-11-21)16-26(38)42-31(2,3)4/h6-14,17,24H,5,15-16H2,1-4H3,(H,39,40)(H2,33,34,35,41).
What are the key properties of 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 589.62 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-2-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 58032322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).