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

C23H17F2N3O2S — CID 46229992

IUPAC2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESNc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cn1
InChIInChI=1S/C23H17F2N3O2S/c24-16-6-1-13(2-7-16)21(14-3-8-17(25)9-4-14)23-28-22(18(31-23)11-20(29)30)15-5-10-19(26)27-12-15/h1-10,12,21H,11H2,(H2,26,27)(H,29,30)
InChIKeyBXTPYMOEOBNFOK-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.87
Rot. Bonds6

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

2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229992) has the molecular formula C23H17F2N3O2S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229992
Molecular FormulaC23H17F2N3O2S
Molecular Weight437.47 g/mol
Exact Mass437.10
IUPAC Name2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESNc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cn1
InChIInChI=1S/C23H17F2N3O2S/c24-16-6-1-13(2-7-16)21(14-3-8-17(25)9-4-14)23-28-22(18(31-23)11-20(29)30)15-5-10-19(26)27-12-15/h1-10,12,21H,11H2,(H2,26,27)(H,29,30)
InChIKeyBXTPYMOEOBNFOK-UHFFFAOYSA-N
XLogP4.87
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 46229992) is 2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is Nc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cn1.
What is the InChIKey of 2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is BXTPYMOEOBNFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S/c24-16-6-1-13(2-7-16)21(14-3-8-17(25)9-4-14)23-28-22(18(31-23)11-20(29)30)15-5-10-19(26)27-12-15/h1-10,12,21H,11H2,(H2,26,27)(H,29,30).
What are the key properties of 2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 437.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).