(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C28H24F3N3O5S — CID 67209955

IUPAC(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OC(F)F)cc2-c2nc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)sc2F)cn1
InChIInChI=1S/C28H24F3N3O5S/c1-34(26(37)18(13-23(35)36)12-16-6-4-3-5-7-16)28-33-24(25(29)40-28)21-14-19(39-27(30)31)9-10-20(21)17-8-11-22(38-2)32-15-17/h3-11,14-15,18,27H,12-13H2,1-2H3,(H,35,36)/t18-/m1/s1
InChIKeyDFZMUAMIKYBCKV-GOSISDBHSA-N
MW571.58 g/mol
LogP5.92
Rot. Bonds11

About (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67209955) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67209955
Molecular FormulaC28H24F3N3O5S
Molecular Weight571.58 g/mol
Exact Mass571.14
IUPAC Name(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OC(F)F)cc2-c2nc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)sc2F)cn1
InChIInChI=1S/C28H24F3N3O5S/c1-34(26(37)18(13-23(35)36)12-16-6-4-3-5-7-16)28-33-24(25(29)40-28)21-14-19(39-27(30)31)9-10-20(21)17-8-11-22(38-2)32-15-17/h3-11,14-15,18,27H,12-13H2,1-2H3,(H,35,36)/t18-/m1/s1
InChIKeyDFZMUAMIKYBCKV-GOSISDBHSA-N
XLogP5.92
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(3-Methoxyphenyl)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-2-one
CID 60097642
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67209751
(3R)-3-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid
CID 117898634
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-methoxypyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229884
4-[4-octoxy-N-[4-(3-pyridyl)thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxo-butanoic acid
CID 24896364
4-[N-[5-fluoro-4-(3-pyridyl)thiazol-2-yl]-4-octoxy-3-(trifluoromethyl)anilino]-4-oxo-butanoic acid
CID 24896366
sodium 4-[4-octoxy-N-[4-(3-pyridyl)thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxo-butanoic acid
CID 86576170
3-[4-(2-{2-[6-(2-Fluoro-phenyl)-pyridin-3-yl]-5-methyl-thiazol-4-yl}-ethoxy)-2-methyl-phenyl]-propionic acid
CID 10217400
3-[4-[2-[2-[6-(3-Fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid
CID 10217645
3-[4-[2-[2-[6-(4-Fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid
CID 10311163
3-[2-Fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23143312
Ethyl 3-{2-fluoro-4-[(4-{[(4-phenyl-1,3-thiazol-2-yl) (2-pyridin-2-ylethyl)amino]methyl}benzyl)oxy]phenyl}-propanoate
CID 23143320

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67209955) is (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COc1ccc(-c2ccc(OC(F)F)cc2-c2nc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)sc2F)cn1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is DFZMUAMIKYBCKV-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c1-34(26(37)18(13-23(35)36)12-16-6-4-3-5-7-16)28-33-24(25(29)40-28)21-14-19(39-27(30)31)9-10-20(21)17-8-11-22(38-2)32-15-17/h3-11,14-15,18,27H,12-13H2,1-2H3,(H,35,36)/t18-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 571.58 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).