N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide

C27H20F3N5O — CID 158409173

IUPACN-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2ccncc2)c2[nH]ccc2n1
InChIInChI=1S/C27H20F3N5O/c1-16-5-6-21(33-26(36)18-3-2-4-20(13-18)27(28,29)30)14-19(16)15-23-34-22-9-12-32-25(22)24(35-23)17-7-10-31-11-8-17/h2-14,32H,15H2,1H3,(H,33,36)
InChIKeyGZBVBTQGNVGVJA-UHFFFAOYSA-N
MW487.49 g/mol
LogP6.19
Rot. Bonds5

About N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158409173) has the molecular formula C27H20F3N5O and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID158409173
Molecular FormulaC27H20F3N5O
Molecular Weight487.49 g/mol
Exact Mass487.16
IUPAC NameN-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2ccncc2)c2[nH]ccc2n1
InChIInChI=1S/C27H20F3N5O/c1-16-5-6-21(33-26(36)18-3-2-4-20(13-18)27(28,29)30)14-19(16)15-23-34-22-9-12-32-25(22)24(35-23)17-7-10-31-11-8-17/h2-14,32H,15H2,1H3,(H,33,36)
InChIKeyGZBVBTQGNVGVJA-UHFFFAOYSA-N
XLogP6.19
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.49
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(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-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 146621843
N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 160696541
3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621834
N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138857895
N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 146621475
N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 146622044
N-[4-methyl-3-(4-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide
CID 46842664
N-[4-methyl-3-[pyrazin-2-yl(pyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 91220035
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90269494
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide (CID 158409173) is N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2ccncc2)c2[nH]ccc2n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GZBVBTQGNVGVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O/c1-16-5-6-21(33-26(36)18-3-2-4-20(13-18)27(28,29)30)14-19(16)15-23-34-22-9-12-32-25(22)24(35-23)17-7-10-31-11-8-17/h2-14,32H,15H2,1H3,(H,33,36).
What are the key properties of N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 487.49 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158409173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).