[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate

C23H13F3N4O2S2 — CID 59179926

IUPAC[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4cccc(C(F)(F)F)c4)nc32)n1
InChIInChI=1S/C23H13F3N4O2S2/c24-23(25,26)15-7-4-8-16(11-15)34-19-10-9-17-20(14-5-2-1-3-6-14)29-30(21(17)28-19)22-27-18(12-33-22)32-13-31/h1-13H
InChIKeyHCBGBKYEGVKNKX-UHFFFAOYSA-N
MW498.51 g/mol
LogP6.25
Rot. Bonds6

About [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate

[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 59179926) has the molecular formula C23H13F3N4O2S2 and a molecular weight of 498.51 g/mol. Its IUPAC name is [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
PubChem CID59179926
Molecular FormulaC23H13F3N4O2S2
Molecular Weight498.51 g/mol
Exact Mass498.04
IUPAC Name[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4cccc(C(F)(F)F)c4)nc32)n1
InChIInChI=1S/C23H13F3N4O2S2/c24-23(25,26)15-7-4-8-16(11-15)34-19-10-9-17-20(14-5-2-1-3-6-14)29-30(21(17)28-19)22-27-18(12-33-22)32-13-31/h1-13H
InChIKeyHCBGBKYEGVKNKX-UHFFFAOYSA-N
XLogP6.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
CID 59179866
[2-(6-ethoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate
CID 88910758
[2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate
CID 88910771
[2-[3-(4-chlorophenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
CID 88910711
[2-[3-(4-chloro-2-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
CID 88910734
2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline
CID 155568122
5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 123551348
1-benzyl-5-[3-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyridin-2-one
CID 71214482
2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 55829629
N,N-dimethyl-2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxamide
CID 1489984
[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate
CID 1473288
2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179873

Frequently Asked Questions

What is the IUPAC name of [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (CID 59179926) is [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4cccc(C(F)(F)F)c4)nc32)n1.
What is the InChIKey of [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is HCBGBKYEGVKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N4O2S2/c24-23(25,26)15-7-4-8-16(11-15)34-19-10-9-17-20(14-5-2-1-3-6-14)29-30(21(17)28-19)22-27-18(12-33-22)32-13-31/h1-13H.
What are the key properties of [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 498.51 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 59179926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).