N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide

C21H20F4N4O3 — CID 163405216

IUPACN-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
SMILESCC(C)(C)n1ccc(NC(=O)c2cccn(-c3ccc(F)cc3OCC(F)(F)F)c2=O)n1
InChIInChI=1S/C21H20F4N4O3/c1-20(2,3)29-10-8-17(27-29)26-18(30)14-5-4-9-28(19(14)31)15-7-6-13(22)11-16(15)32-12-21(23,24)25/h4-11H,12H2,1-3H3,(H,26,27,30)
InChIKeyPBZANECCQGACIN-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.12
Rot. Bonds5

About N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide

N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide (PubChem CID 163405216) has the molecular formula C21H20F4N4O3 and a molecular weight of 452.41 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
PubChem CID163405216
Molecular FormulaC21H20F4N4O3
Molecular Weight452.41 g/mol
Exact Mass452.15
IUPAC NameN-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
SMILESCC(C)(C)n1ccc(NC(=O)c2cccn(-c3ccc(F)cc3OCC(F)(F)F)c2=O)n1
InChIInChI=1S/C21H20F4N4O3/c1-20(2,3)29-10-8-17(27-29)26-18(30)14-5-4-9-28(19(14)31)15-7-6-13(22)11-16(15)32-12-21(23,24)25/h4-11H,12H2,1-3H3,(H,26,27,30)
InChIKeyPBZANECCQGACIN-UHFFFAOYSA-N
XLogP4.12
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-3-yl]-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
CID 163405285
N-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]pyrazol-3-yl]-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
CID 175789533
1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 163405294
1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxy-2-methylpropyl)phenyl]-2-oxopyridine-3-carboxamide
CID 163405143
1-(4-fluoro-2-methoxyphenyl)-2-oxo-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 163405266
1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid
CID 155595166
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 163405278
ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate
CID 155595128
N-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 155595146
N-[4-(2-hydroxypropan-2-yl)phenyl]-1-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
CID 163405275
1-(4-methoxy-1-methylpyrazol-5-yl)-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 155595105
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19285151

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide (CID 163405216) is N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide is CC(C)(C)n1ccc(NC(=O)c2cccn(-c3ccc(F)cc3OCC(F)(F)F)c2=O)n1.
What is the InChIKey of N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide?
The InChIKey is PBZANECCQGACIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3/c1-20(2,3)29-10-8-17(27-29)26-18(30)14-5-4-9-28(19(14)31)15-7-6-13(22)11-16(15)32-12-21(23,24)25/h4-11H,12H2,1-3H3,(H,26,27,30).
What are the key properties of N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide?
N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 163405216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).