2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid

C28H26FN3O5 — CID 50923255

IUPAC2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
SMILESCc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cn3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C28H26FN3O5/c1-16(21-7-5-6-8-22(21)29)36-27(35)31-24-17(2)37-32-25(24)19-11-9-18(10-12-19)23-14-13-20(15-30-23)28(3,4)26(33)34/h5-16H,1-4H3,(H,31,35)(H,33,34)
InChIKeyXAAMWDLAWABHOM-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.52
Rot. Bonds7

About 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid

2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid (PubChem CID 50923255) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
PubChem CID50923255
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
SMILESCc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cn3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C28H26FN3O5/c1-16(21-7-5-6-8-22(21)29)36-27(35)31-24-17(2)37-32-25(24)19-11-9-18(10-12-19)23-14-13-20(15-30-23)28(3,4)26(33)34/h5-16H,1-4H3,(H,31,35)(H,33,34)
InChIKeyXAAMWDLAWABHOM-UHFFFAOYSA-N
XLogP6.52
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-Pyridin-3-ylethyl (5-methyl-3-phenylisoxazol-4-yl)carbamate
CID 330506
methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459599
US12454530, Example 24
CID 168158083
US12454530, Example 31
CID 168158096
US12454530, Example 17
CID 168158099
US12454530, Example 19
CID 168158118
US12454530, Example 34
CID 168158127
US12454530, Example 36
CID 168158134
2-[4-[4-[4-[[(1S)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238793
2-[4-[4-[4-[1-(2-Fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46239797
2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46240203
2-(4'-{4-[1-(2-Fluoro-phenyl)-ethoxycarbonylamino]-3-methyl-isoxazol-5-yl}-biphenyl-4-yl)-2-methyl-propionic acid
CID 46240205

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid (CID 50923255) is 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid is Cc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cn3)cc2)c1NC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
The InChIKey is XAAMWDLAWABHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-16(21-7-5-6-8-22(21)29)36-27(35)31-24-17(2)37-32-25(24)19-11-9-18(10-12-19)23-14-13-20(15-30-23)28(3,4)26(33)34/h5-16H,1-4H3,(H,31,35)(H,33,34).
What are the key properties of 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid has a molecular weight of 503.53 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid is sourced from PubChem (CID 50923255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).