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

C24H19F2N3O2S — CID 46229940

IUPAC2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid
SMILESCNc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIInChI=1S/C24H19F2N3O2S/c1-27-20-12-16(10-11-28-20)23-19(13-21(30)31)32-24(29-23)22(14-2-6-17(25)7-3-14)15-4-8-18(26)9-5-15/h2-12,22H,13H2,1H3,(H,27,28)(H,30,31)
InChIKeyPJGJFJWOBRCMMD-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.33
Rot. Bonds7

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

2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229940) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229940
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid
SMILESCNc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIInChI=1S/C24H19F2N3O2S/c1-27-20-12-16(10-11-28-20)23-19(13-21(30)31)32-24(29-23)22(14-2-6-17(25)7-3-14)15-4-8-18(26)9-5-15/h2-12,22H,13H2,1H3,(H,27,28)(H,30,31)
InChIKeyPJGJFJWOBRCMMD-UHFFFAOYSA-N
XLogP5.33
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid (CID 46229940) is 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid is CNc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1.
What is the InChIKey of 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is PJGJFJWOBRCMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c1-27-20-12-16(10-11-28-20)23-19(13-21(30)31)32-24(29-23)22(14-2-6-17(25)7-3-14)15-4-8-18(26)9-5-15/h2-12,22H,13H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 451.50 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).