N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide

C25H16F8N4O4 — CID 169015928

IUPACN-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)(F)F)cc3)c(=O)n(-c3ncccc3C(F)(F)F)n2C)c(F)c1
InChIInChI=1S/C25H16F8N4O4/c1-36-20(18-16(26)10-14(40-2)11-17(18)27)19(23(39)37(36)21-15(24(28,29)30)4-3-9-34-21)35-22(38)12-5-7-13(8-6-12)41-25(31,32)33/h3-11H,1-2H3,(H,35,38)
InChIKeyZKAQXZUCXDSEGN-UHFFFAOYSA-N
MW588.41 g/mol
LogP5.69
Rot. Bonds6

About N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide

N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169015928) has the molecular formula C25H16F8N4O4 and a molecular weight of 588.41 g/mol. Its IUPAC name is N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169015928
Molecular FormulaC25H16F8N4O4
Molecular Weight588.41 g/mol
Exact Mass588.10
IUPAC NameN-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)(F)F)cc3)c(=O)n(-c3ncccc3C(F)(F)F)n2C)c(F)c1
InChIInChI=1S/C25H16F8N4O4/c1-36-20(18-16(26)10-14(40-2)11-17(18)27)19(23(39)37(36)21-15(24(28,29)30)4-3-9-34-21)35-22(38)12-5-7-13(8-6-12)41-25(31,32)33/h3-11H,1-2H3,(H,35,38)
InChIKeyZKAQXZUCXDSEGN-UHFFFAOYSA-N
XLogP5.69
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide
CID 162437101
N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 162437119
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 169015926
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162436955
N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 170072472
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436939
N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437170
N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437188
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(6-ethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162437073
N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 169016012
N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437143
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162437115

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide (CID 169015928) is N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)(F)F)cc3)c(=O)n(-c3ncccc3C(F)(F)F)n2C)c(F)c1.
What is the InChIKey of N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is ZKAQXZUCXDSEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F8N4O4/c1-36-20(18-16(26)10-14(40-2)11-17(18)27)19(23(39)37(36)21-15(24(28,29)30)4-3-9-34-21)35-22(38)12-5-7-13(8-6-12)41-25(31,32)33/h3-11H,1-2H3,(H,35,38).
What are the key properties of N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 588.41 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169015928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).