N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide

C21H19F4N5O3S — CID 87578879

IUPACN-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide
SMILESCC1C(=O)c2c(nn(C)c2CC(=O)Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)cs2)C(C)[NH+]1[O-]
InChIInChI=1S/C21H19F4N5O3S/c1-9-18-17(19(32)10(2)30(9)33)15(29(3)28-18)7-16(31)27-20-26-14(8-34-20)11-4-12(21(23,24)25)6-13(22)5-11/h4-6,8-10,30H,7H2,1-3H3,(H,26,27,31)
InChIKeyDUTGOUHDDRXPRN-UHFFFAOYSA-N
MW497.47 g/mol
LogP2.91
Rot. Bonds4

About N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide

N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide (PubChem CID 87578879) has the molecular formula C21H19F4N5O3S and a molecular weight of 497.47 g/mol. Its IUPAC name is N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide
PubChem CID87578879
Molecular FormulaC21H19F4N5O3S
Molecular Weight497.47 g/mol
Exact Mass497.11
IUPAC NameN-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide
SMILESCC1C(=O)c2c(nn(C)c2CC(=O)Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)cs2)C(C)[NH+]1[O-]
InChIInChI=1S/C21H19F4N5O3S/c1-9-18-17(19(32)10(2)30(9)33)15(29(3)28-18)7-16(31)27-20-26-14(8-34-20)11-4-12(21(23,24)25)6-13(22)5-11/h4-6,8-10,30H,7H2,1-3H3,(H,26,27,31)
InChIKeyDUTGOUHDDRXPRN-UHFFFAOYSA-N
XLogP2.91
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide with MolForge

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Related Compounds

2-(6,8-dimethyl-7-oxido-5-oxo-6,8-dihydro-2,7-naphthyridin-4-yl)-N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 87579445
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534791
N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
CID 44594710
2-(5,7-dimethyl-4,6-dioxo-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 88904480
2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 86662193
2-(cyclopropylmethylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 119708085
N-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide
CID 89012897
N-[4-[3-fluoro-5-(fluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 118641325
2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 55829629
N-(4-methyl-1,3-thiazol-2-yl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18288555
N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534982
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide
CID 46945436

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide?
The IUPAC name of N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide (CID 87578879) is N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide.
What is the SMILES notation for N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide?
The canonical SMILES for N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide is CC1C(=O)c2c(nn(C)c2CC(=O)Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)cs2)C(C)[NH+]1[O-].
What is the InChIKey of N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide?
The InChIKey is DUTGOUHDDRXPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O3S/c1-9-18-17(19(32)10(2)30(9)33)15(29(3)28-18)7-16(31)27-20-26-14(8-34-20)11-4-12(21(23,24)25)6-13(22)5-11/h4-6,8-10,30H,7H2,1-3H3,(H,26,27,31).
What are the key properties of N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide?
N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide has a molecular weight of 497.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-6-oxido-4-oxo-6,7-dihydro-5H-pyrazolo[3,4-c]pyridin-6-ium-3-yl)acetamide is sourced from PubChem (CID 87578879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).