N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

C26H19F3N6O2 — CID 146556145

IUPACN-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2nn(C)cc12
InChIInChI=1S/C26H19F3N6O2/c1-15-8-9-19(31-24(36)16-5-3-7-18(11-16)26(27,28)29)12-21(15)37-25-20-14-35(2)34-23(20)32-22(33-25)17-6-4-10-30-13-17/h3-14H,1-2H3,(H,31,36)
InChIKeyYHAMRHSMRDFAAW-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.80
Rot. Bonds5

About N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556145) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID146556145
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC NameN-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2nn(C)cc12
InChIInChI=1S/C26H19F3N6O2/c1-15-8-9-19(31-24(36)16-5-3-7-18(11-16)26(27,28)29)12-21(15)37-25-20-14-35(2)34-23(20)32-22(33-25)17-6-4-10-30-13-17/h3-14H,1-2H3,(H,31,36)
InChIKeyYHAMRHSMRDFAAW-UHFFFAOYSA-N
XLogP5.80
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555949
3-(4-methylimidazol-1-yl)-N-[2-methyl-5-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide
CID 146556239
N-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16747334
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556041
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556356
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555645
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555650
N-(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)-3-(trifluoromethyl)benzamide
CID 46224438
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
CID 159083819
N-[3-[(5-aminopyrazin-2-yl)methoxy]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53339174

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 146556145) is N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2nn(C)cc12.
What is the InChIKey of N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YHAMRHSMRDFAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-15-8-9-19(31-24(36)16-5-3-7-18(11-16)26(27,28)29)12-21(15)37-25-20-14-35(2)34-23(20)32-22(33-25)17-6-4-10-30-13-17/h3-14H,1-2H3,(H,31,36).
What are the key properties of N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.47 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).