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

C25H17F3N6O — CID 146621834

IUPAC3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Nc2nc(-c3cccnc3)c3[nH]ccc3n2)c1
InChIInChI=1S/C25H17F3N6O/c26-25(27,28)17-6-2-8-19(13-17)31-23(35)15-4-1-7-18(12-15)32-24-33-20-9-11-30-22(20)21(34-24)16-5-3-10-29-14-16/h1-14,30H,(H,31,35)(H,32,33,34)
InChIKeyCAXPLJJRUYFTFC-UHFFFAOYSA-N
MW474.45 g/mol
LogP6.03
Rot. Bonds5

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

3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146621834) has the molecular formula C25H17F3N6O and a molecular weight of 474.45 g/mol. Its IUPAC name is 3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146621834
Molecular FormulaC25H17F3N6O
Molecular Weight474.45 g/mol
Exact Mass474.14
IUPAC Name3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Nc2nc(-c3cccnc3)c3[nH]ccc3n2)c1
InChIInChI=1S/C25H17F3N6O/c26-25(27,28)17-6-2-8-19(13-17)31-23(35)15-4-1-7-18(12-15)32-24-33-20-9-11-30-22(20)21(34-24)16-5-3-10-29-14-16/h1-14,30H,(H,31,35)(H,32,33,34)
InChIKeyCAXPLJJRUYFTFC-UHFFFAOYSA-N
XLogP6.03
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 146621843
3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11574683
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
N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 158409173
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-[6-[3-(trifluoromethyl)anilino]pyridazin-3-yl]pyridine-3-carboxamide
CID 113048977
N-(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)-3-(trifluoromethyl)benzamide
CID 46224438
4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621459
4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621460
N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide
CID 58496100
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146621834) is 3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Nc2nc(-c3cccnc3)c3[nH]ccc3n2)c1.
What is the InChIKey of 3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CAXPLJJRUYFTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O/c26-25(27,28)17-6-2-8-19(13-17)31-23(35)15-4-1-7-18(12-15)32-24-33-20-9-11-30-22(20)21(34-24)16-5-3-10-29-14-16/h1-14,30H,(H,31,35)(H,32,33,34).
What are the key properties of 3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 474.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146621834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).