N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide

C22H17F3N6O2 — CID 122290412

IUPACN-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C22H17F3N6O2/c1-14-27-19(13-20(28-14)31-12-2-11-26-31)29-16-5-7-17(8-6-16)30-21(32)15-3-9-18(10-4-15)33-22(23,24)25/h2-13H,1H3,(H,30,32)(H,27,28,29)
InChIKeyYMYMIRBRXXYWDL-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.87
Rot. Bonds6

About N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide

N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide (PubChem CID 122290412) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
PubChem CID122290412
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC NameN-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C22H17F3N6O2/c1-14-27-19(13-20(28-14)31-12-2-11-26-31)29-16-5-7-17(8-6-16)30-21(32)15-3-9-18(10-4-15)33-22(23,24)25/h2-13H,1H3,(H,30,32)(H,27,28,29)
InChIKeyYMYMIRBRXXYWDL-UHFFFAOYSA-N
XLogP4.87
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290401
4-fluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309974
2,2-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072744
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122296789
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122290660
1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072973
4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122310307
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 121072953
2,4-difluoro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072795
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072741
2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072850
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290550

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide (CID 122290412) is N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide is Cc1nc(Nc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc(-n2cccn2)n1.
What is the InChIKey of N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is YMYMIRBRXXYWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-14-27-19(13-20(28-14)31-12-2-11-26-31)29-16-5-7-17(8-6-16)30-21(32)15-3-9-18(10-4-15)33-22(23,24)25/h2-13H,1H3,(H,30,32)(H,27,28,29).
What are the key properties of N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide?
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 454.41 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122290412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).