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

C26H27F2N3O5S — CID 67210083

IUPAC(3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(F)cc2-c2nc(N(C)C(=O)C(CC(=O)O)CC3CCOCC3)sc2F)cn1
InChIInChI=1S/C26H27F2N3O5S/c1-31(25(34)17(12-22(32)33)11-15-7-9-36-10-8-15)26-30-23(24(28)37-26)20-13-18(27)4-5-19(20)16-3-6-21(35-2)29-14-16/h3-6,13-15,17H,7-12H2,1-2H3,(H,32,33)
InChIKeyKFPWURHXMWRUFS-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.03
Rot. Bonds9

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

(3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67210083) has the molecular formula C26H27F2N3O5S and a molecular weight of 531.58 g/mol. Its IUPAC name is (3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID67210083
Molecular FormulaC26H27F2N3O5S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Name(3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(F)cc2-c2nc(N(C)C(=O)C(CC(=O)O)CC3CCOCC3)sc2F)cn1
InChIInChI=1S/C26H27F2N3O5S/c1-31(25(34)17(12-22(32)33)11-15-7-9-36-10-8-15)26-30-23(24(28)37-26)20-13-18(27)4-5-19(20)16-3-6-21(35-2)29-14-16/h3-6,13-15,17H,7-12H2,1-2H3,(H,32,33)
InChIKeyKFPWURHXMWRUFS-UHFFFAOYSA-N
XLogP5.03
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67210083) is (3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is COc1ccc(-c2ccc(F)cc2-c2nc(N(C)C(=O)C(CC(=O)O)CC3CCOCC3)sc2F)cn1.
What is the InChIKey of (3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is KFPWURHXMWRUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O5S/c1-31(25(34)17(12-22(32)33)11-15-7-9-36-10-8-15)26-30-23(24(28)37-26)20-13-18(27)4-5-19(20)16-3-6-21(35-2)29-14-16/h3-6,13-15,17H,7-12H2,1-2H3,(H,32,33).
What are the key properties of (3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 531.58 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67210083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).