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

C31H24F3N7O2 — CID 146555645

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H24F3N7O2/c1-18-6-7-20(29(42)37-23-12-22(31(32,33)34)13-24(14-23)41-16-19(2)36-17-41)11-26(18)43-30-27-25(8-10-40(27)3)38-28(39-30)21-5-4-9-35-15-21/h4-17H,1-3H3,(H,37,42)
InChIKeyJKRHCZQAUUSTPT-UHFFFAOYSA-N
MW583.57 g/mol
LogP6.90
Rot. Bonds6

About 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

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 (PubChem CID 146555645) has the molecular formula C31H24F3N7O2 and a molecular weight of 583.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID146555645
Molecular FormulaC31H24F3N7O2
Molecular Weight583.57 g/mol
Exact Mass583.19
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H24F3N7O2/c1-18-6-7-20(29(42)37-23-12-22(31(32,33)34)13-24(14-23)41-16-19(2)36-17-41)11-26(18)43-30-27-25(8-10-40(27)3)38-28(39-30)21-5-4-9-35-15-21/h4-17H,1-3H3,(H,37,42)
InChIKeyJKRHCZQAUUSTPT-UHFFFAOYSA-N
XLogP6.90
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

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-[(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
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]benzamide;2,2,2-trifluoroacetic acid
CID 171390255
tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
CID 56961508
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
4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555949
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
cyclohexanecarboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214521
6-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 11956490
N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556145

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 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?
The InChIKey is JKRHCZQAUUSTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N7O2/c1-18-6-7-20(29(42)37-23-12-22(31(32,33)34)13-24(14-23)41-16-19(2)36-17-41)11-26(18)43-30-27-25(8-10-40(27)3)38-28(39-30)21-5-4-9-35-15-21/h4-17H,1-3H3,(H,37,42).
What are the key properties of 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?
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 has a molecular weight of 583.57 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146555645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).