5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one

C22H23F5N4O3 — CID 166937021

IUPAC5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one
SMILESCOc1cc(F)c(-c2c(C)c(=O)n(-c3nc(NC(C)(C)CO)ccc3C(F)(F)F)n2C)c(F)c1
InChIInChI=1S/C22H23F5N4O3/c1-11-18(17-14(23)8-12(34-5)9-15(17)24)30(4)31(20(11)33)19-13(22(25,26)27)6-7-16(28-19)29-21(2,3)10-32/h6-9,32H,10H2,1-5H3,(H,28,29)
InChIKeyVIBPYJXAVSAVHT-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.03
Rot. Bonds6

About 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one

5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one (PubChem CID 166937021) has the molecular formula C22H23F5N4O3 and a molecular weight of 486.44 g/mol. Its IUPAC name is 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one
PubChem CID166937021
Molecular FormulaC22H23F5N4O3
Molecular Weight486.44 g/mol
Exact Mass486.17
IUPAC Name5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one
SMILESCOc1cc(F)c(-c2c(C)c(=O)n(-c3nc(NC(C)(C)CO)ccc3C(F)(F)F)n2C)c(F)c1
InChIInChI=1S/C22H23F5N4O3/c1-11-18(17-14(23)8-12(34-5)9-15(17)24)30(4)31(20(11)33)19-13(22(25,26)27)6-7-16(28-19)29-21(2,3)10-32/h6-9,32H,10H2,1-5H3,(H,28,29)
InChIKeyVIBPYJXAVSAVHT-UHFFFAOYSA-N
XLogP4.03
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-N-[6-(4-trifluoromethyl-phenoxymethyl)-pyridin-2-yl]-propionamide
CID 68843224
N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide
CID 70792832
N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide
CID 123160138
N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557408
2-[3-[[2-Fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide
CID 142781415
[(E)-4-[[(6-acetamido-3-pyridinyl)-azaniumylidenemethyl]amino]-3-methanimidoyl-4-oxo-1-[4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-methylazanium
CID 144330737
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436855
4-(difluoromethoxy)-N-[3-[4-(difluoromethoxy)phenyl]-1-(6-methoxy-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436856
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162436868
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(difluoromethoxy)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436876
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436880
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436882

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one?
The IUPAC name of 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one (CID 166937021) is 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one.
What is the SMILES notation for 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one?
The canonical SMILES for 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one is COc1cc(F)c(-c2c(C)c(=O)n(-c3nc(NC(C)(C)CO)ccc3C(F)(F)F)n2C)c(F)c1.
What is the InChIKey of 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one?
The InChIKey is VIBPYJXAVSAVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O3/c1-11-18(17-14(23)8-12(34-5)9-15(17)24)30(4)31(20(11)33)19-13(22(25,26)27)6-7-16(28-19)29-21(2,3)10-32/h6-9,32H,10H2,1-5H3,(H,28,29).
What are the key properties of 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one?
5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one has a molecular weight of 486.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-4-methoxyphenyl)-2-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]-1,4-dimethylpyrazol-3-one is sourced from PubChem (CID 166937021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).