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

C30H23F3N8O2 — CID 146556239

IUPAC3-(4-methylimidazol-1-yl)-N-[2-methyl-5-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3cc(Oc4nc(-c5cccnc5)nc5nn(C)cc45)ccc3C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H23F3N8O2/c1-17-6-7-23(43-29-24-15-40(3)39-27(24)37-26(38-29)19-5-4-8-34-13-19)12-25(17)36-28(42)20-9-21(30(31,32)33)11-22(10-20)41-14-18(2)35-16-41/h4-16H,1-3H3,(H,36,42)
InChIKeyKWUYTMXPKKHGIG-UHFFFAOYSA-N
MW584.56 g/mol
LogP6.29
Rot. Bonds6

About 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

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 (PubChem CID 146556239) has the molecular formula C30H23F3N8O2 and a molecular weight of 584.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-N-[2-methyl-5-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide
PubChem CID146556239
Molecular FormulaC30H23F3N8O2
Molecular Weight584.56 g/mol
Exact Mass584.19
IUPAC Name3-(4-methylimidazol-1-yl)-N-[2-methyl-5-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3cc(Oc4nc(-c5cccnc5)nc5nn(C)cc45)ccc3C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H23F3N8O2/c1-17-6-7-23(43-29-24-15-40(3)39-27(24)37-26(38-29)19-5-4-8-34-13-19)12-25(17)36-28(42)20-9-21(30(31,32)33)11-22(10-20)41-14-18(2)35-16-41/h4-16H,1-3H3,(H,36,42)
InChIKeyKWUYTMXPKKHGIG-UHFFFAOYSA-N
XLogP6.29
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556145
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
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-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 50996651
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]oxybenzamide
CID 25226423
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,2,2-trifluoroacetic acid
CID 171390255
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
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-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 164898147
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 59154232
6-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 11956490

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(-c2cc(C(=O)Nc3cc(Oc4nc(-c5cccnc5)nc5nn(C)cc45)ccc3C)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 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?
The InChIKey is KWUYTMXPKKHGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N8O2/c1-17-6-7-23(43-29-24-15-40(3)39-27(24)37-26(38-29)19-5-4-8-34-13-19)12-25(17)36-28(42)20-9-21(30(31,32)33)11-22(10-20)41-14-18(2)35-16-41/h4-16H,1-3H3,(H,36,42).
What are the key properties of 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?
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 has a molecular weight of 584.56 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146556239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).