1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C24H14ClF4N4O3S+ — CID 50939379

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cc(OC(F)(F)F)cc(-c3ccc(F)nc3)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C24H13ClF4N4O3S/c25-23-31-11-17(37-23)12-33-19-3-1-2-6-32(19)21(34)20(22(33)35)15-7-14(13-4-5-18(26)30-10-13)8-16(9-15)36-24(27,28)29/h1-11H,12H2/p+1
InChIKeyZIXPPNCLCLEFDT-UHFFFAOYSA-O
MW549.91 g/mol
LogP5.22
Rot. Bonds5

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939379) has the molecular formula C24H14ClF4N4O3S+ and a molecular weight of 549.91 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50939379
Molecular FormulaC24H14ClF4N4O3S+
Molecular Weight549.91 g/mol
Exact Mass549.04
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cc(OC(F)(F)F)cc(-c3ccc(F)nc3)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C24H13ClF4N4O3S/c25-23-31-11-17(37-23)12-33-19-3-1-2-6-32(19)21(34)20(22(33)35)15-7-14(13-4-5-18(26)30-10-13)8-16(9-15)36-24(27,28)29/h1-11H,12H2/p+1
InChIKeyZIXPPNCLCLEFDT-UHFFFAOYSA-O
XLogP5.22
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.91
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939379) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cc(OC(F)(F)F)cc(-c3ccc(F)nc3)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is ZIXPPNCLCLEFDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H13ClF4N4O3S/c25-23-31-11-17(37-23)12-33-19-3-1-2-6-32(19)21(34)20(22(33)35)15-7-14(13-4-5-18(26)30-10-13)8-16(9-15)36-24(27,28)29/h1-11H,12H2/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 549.91 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).