2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid

C23H16F3N3O2S — CID 46229886

IUPAC2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESNc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc(F)n1
InChIInChI=1S/C23H16F3N3O2S/c24-15-5-1-12(2-6-15)21(13-3-7-16(25)8-4-13)23-29-22(17(32-23)11-20(30)31)14-9-18(26)28-19(27)10-14/h1-10,21H,11H2,(H2,27,28)(H,30,31)
InChIKeyHINLKZQFOOWQSN-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.01
Rot. Bonds6

About 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229886) has the molecular formula C23H16F3N3O2S and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229886
Molecular FormulaC23H16F3N3O2S
Molecular Weight455.46 g/mol
Exact Mass455.09
IUPAC Name2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESNc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc(F)n1
InChIInChI=1S/C23H16F3N3O2S/c24-15-5-1-12(2-6-15)21(13-3-7-16(25)8-4-13)23-29-22(17(32-23)11-20(30)31)14-9-18(26)28-19(27)10-14/h1-10,21H,11H2,(H2,27,28)(H,30,31)
InChIKeyHINLKZQFOOWQSN-UHFFFAOYSA-N
XLogP5.01
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(2-Benzhydryl-4-phenylthiazol-5-yl)acetic acid
CID 46230226
2-(2-(Diphenylamino)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 16660132
2-(2-((4-Cyanophenyl)(phenyl)amino)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 16660133
2-(2-(Bis(4-fluorophenyl)amino)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 16660288
2-(2-(Diphenylamino)-4-(3-fluorophenyl)thiazol-5-yl)acetic acid
CID 16660289
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-fluoropyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229845
3-(3,4-Difluorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10027119
3-(3-Fluorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10410948
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11496258
2-(2-Benzhydryl-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11531874
2-(2-(Bis(4-fluorophenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11568356
2-(2-Benzhydryl-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11611100

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 46229886) is 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is Nc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc(F)n1.
What is the InChIKey of 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is HINLKZQFOOWQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2S/c24-15-5-1-12(2-6-15)21(13-3-7-16(25)8-4-13)23-29-22(17(32-23)11-20(30)31)14-9-18(26)28-19(27)10-14/h1-10,21H,11H2,(H2,27,28)(H,30,31).
What are the key properties of 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 455.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-6-fluoro-4-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).