2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C40H33F2N5O6 — CID 123234052

IUPAC2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cn2)c(C(F)F)c1
InChIInChI=1S/C40H33F2N5O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)39-45-38(46-53-39)28-9-5-25(6-10-28)22-47(23-36(49)50)40(51)31-16-18-34(43-21-31)44-35(48)19-30-15-17-32(52-2)20-33(30)37(41)42/h3-18,20-21,37H,19,22-23H2,1-2H3,(H,49,50)(H,43,44,48)
InChIKeyFTYTXLFEAJXPDR-UHFFFAOYSA-N
MW717.73 g/mol
LogP7.63
Rot. Bonds13

About 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 123234052) has the molecular formula C40H33F2N5O6 and a molecular weight of 717.73 g/mol. Its IUPAC name is 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
PubChem CID123234052
Molecular FormulaC40H33F2N5O6
Molecular Weight717.73 g/mol
Exact Mass717.24
IUPAC Name2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cn2)c(C(F)F)c1
InChIInChI=1S/C40H33F2N5O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)39-45-38(46-53-39)28-9-5-25(6-10-28)22-47(23-36(49)50)40(51)31-16-18-34(43-21-31)44-35(48)19-30-15-17-32(52-2)20-33(30)37(41)42/h3-18,20-21,37H,19,22-23H2,1-2H3,(H,49,50)(H,43,44,48)
InChIKeyFTYTXLFEAJXPDR-UHFFFAOYSA-N
XLogP7.63
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.73
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

US9877957, Example 73
CID 118930811
US10711004, Example 69
CID 142421618
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
5-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-YL]-N-[(2-methylphenyl)methyl]pyridin-2-amine
CID 53037202
3-[5-[4-(5-fluoro-2-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11153081
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]carbamoylamino]propanoic acid
CID 53372157
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
2-[[3-Fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid
CID 58032459
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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
CID 58032482
3-[3-Fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(2-methylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
CID 58032483
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
CID 68600633

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 123234052) is 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cn2)c(C(F)F)c1.
What is the InChIKey of 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is FTYTXLFEAJXPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F2N5O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)39-45-38(46-53-39)28-9-5-25(6-10-28)22-47(23-36(49)50)40(51)31-16-18-34(43-21-31)44-35(48)19-30-15-17-32(52-2)20-33(30)37(41)42/h3-18,20-21,37H,19,22-23H2,1-2H3,(H,49,50)(H,43,44,48).
What are the key properties of 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 717.73 g/mol, XLogP of 7.63, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-[2-(difluoromethyl)-4-methoxyphenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 123234052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).