1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol

C25H17BrF7N3O4S — CID 10122521

IUPAC1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol
SMILES[O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C(O)(c3ccc(Br)cn3)C(F)(F)F)s2)cc1
InChIInChI=1S/C25H17BrF7N3O4S/c26-15-2-4-20(34-11-15)24(37,25(31,32)33)21-35-12-19(41-21)16(9-13-5-7-36(38)8-6-13)14-1-3-17(39-22(27)28)18(10-14)40-23(29)30/h1-8,10-12,16,22-23,37H,9H2
InChIKeyWJYWMKPAKHUBTF-UHFFFAOYSA-N
MW668.39 g/mol
LogP6.31
Rot. Bonds10

About 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol (PubChem CID 10122521) has the molecular formula C25H17BrF7N3O4S and a molecular weight of 668.39 g/mol. Its IUPAC name is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol
PubChem CID10122521
Molecular FormulaC25H17BrF7N3O4S
Molecular Weight668.39 g/mol
Exact Mass667.00
IUPAC Name1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol
SMILES[O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C(O)(c3ccc(Br)cn3)C(F)(F)F)s2)cc1
InChIInChI=1S/C25H17BrF7N3O4S/c26-15-2-4-20(34-11-15)24(37,25(31,32)33)21-35-12-19(41-21)16(9-13-5-7-36(38)8-6-13)14-1-3-17(39-22(27)28)18(10-14)40-23(29)30/h1-8,10-12,16,22-23,37H,9H2
InChIKeyWJYWMKPAKHUBTF-UHFFFAOYSA-N
XLogP6.31
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.39
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol (CID 10122521) is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol is [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C(O)(c3ccc(Br)cn3)C(F)(F)F)s2)cc1.
What is the InChIKey of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol?
The InChIKey is WJYWMKPAKHUBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrF7N3O4S/c26-15-2-4-20(34-11-15)24(37,25(31,32)33)21-35-12-19(41-21)16(9-13-5-7-36(38)8-6-13)14-1-3-17(39-22(27)28)18(10-14)40-23(29)30/h1-8,10-12,16,22-23,37H,9H2.
What are the key properties of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol?
1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol has a molecular weight of 668.39 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 10122521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).