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

C26H21F5N4O4 — CID 162437119

IUPACN-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)(F)F)cc3)c(=O)n(-c3cc(C)cc(C)n3)n2C)c(F)c1
InChIInChI=1S/C26H21F5N4O4/c1-13-9-14(2)32-20(10-13)35-25(37)22(23(34(35)3)21-18(27)11-17(38-4)12-19(21)28)33-24(36)15-5-7-16(8-6-15)39-26(29,30)31/h5-12H,1-4H3,(H,33,36)
InChIKeyBPWLHIVZLCRHHQ-UHFFFAOYSA-N
MW548.47 g/mol
LogP5.29
Rot. Bonds6

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

N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 162437119) has the molecular formula C26H21F5N4O4 and a molecular weight of 548.47 g/mol. Its IUPAC name is N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide
PubChem CID162437119
Molecular FormulaC26H21F5N4O4
Molecular Weight548.47 g/mol
Exact Mass548.15
IUPAC NameN-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)(F)F)cc3)c(=O)n(-c3cc(C)cc(C)n3)n2C)c(F)c1
InChIInChI=1S/C26H21F5N4O4/c1-13-9-14(2)32-20(10-13)35-25(37)22(23(34(35)3)21-18(27)11-17(38-4)12-19(21)28)33-24(36)15-5-7-16(8-6-15)39-26(29,30)31/h5-12H,1-4H3,(H,33,36)
InChIKeyBPWLHIVZLCRHHQ-UHFFFAOYSA-N
XLogP5.29
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 169015928
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-[(3-methyloxetan-3-yl)methoxy]-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162437020
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
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162437030
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436878
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(6-ethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162437073
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436939
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide
CID 162437101
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
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide (CID 162437119) is N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)(F)F)cc3)c(=O)n(-c3cc(C)cc(C)n3)n2C)c(F)c1.
What is the InChIKey of N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is BPWLHIVZLCRHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N4O4/c1-13-9-14(2)32-20(10-13)35-25(37)22(23(34(35)3)21-18(27)11-17(38-4)12-19(21)28)33-24(36)15-5-7-16(8-6-15)39-26(29,30)31/h5-12H,1-4H3,(H,33,36).
What are the key properties of N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 548.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4,6-dimethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 162437119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).