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

C24H19F2N3O2S — CID 46229993

IUPAC2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cnc1N
InChIInChI=1S/C24H19F2N3O2S/c1-13-10-16(12-28-23(13)27)22-19(11-20(30)31)32-24(29-22)21(14-2-6-17(25)7-3-14)15-4-8-18(26)9-5-15/h2-10,12,21H,11H2,1H3,(H2,27,28)(H,30,31)
InChIKeyPCTOWFWGKDMSLV-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.18
Rot. Bonds6

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

2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229993) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229993
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cnc1N
InChIInChI=1S/C24H19F2N3O2S/c1-13-10-16(12-28-23(13)27)22-19(11-20(30)31)32-24(29-22)21(14-2-6-17(25)7-3-14)15-4-8-18(26)9-5-15/h2-10,12,21H,11H2,1H3,(H2,27,28)(H,30,31)
InChIKeyPCTOWFWGKDMSLV-UHFFFAOYSA-N
XLogP5.18
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.18
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-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 46229993) is 2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is Cc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cnc1N.
What is the InChIKey of 2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is PCTOWFWGKDMSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c1-13-10-16(12-28-23(13)27)22-19(11-20(30)31)32-24(29-22)21(14-2-6-17(25)7-3-14)15-4-8-18(26)9-5-15/h2-10,12,21H,11H2,1H3,(H2,27,28)(H,30,31).
What are the key properties of 2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(6-amino-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 451.50 g/mol, XLogP of 5.18, 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-5-methyl-3-pyridinyl)-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).