4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C18H18F3N5 — CID 171996899

IUPAC4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(N(C)C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)C2)ncn1
InChIInChI=1S/C18H18F3N5/c1-12-7-17(24-11-23-12)25(2)15-5-6-26(10-15)14-4-3-13(9-22)16(8-14)18(19,20)21/h3-4,7-8,11,15H,5-6,10H2,1-2H3
InChIKeyFAQDKLDVXWWYFO-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.39
Rot. Bonds3

About 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171996899) has the molecular formula C18H18F3N5 and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID171996899
Molecular FormulaC18H18F3N5
Molecular Weight361.37 g/mol
Exact Mass361.15
IUPAC Name4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(N(C)C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)C2)ncn1
InChIInChI=1S/C18H18F3N5/c1-12-7-17(24-11-23-12)25(2)15-5-6-26(10-15)14-4-3-13(9-22)16(8-14)18(19,20)21/h3-4,7-8,11,15H,5-6,10H2,1-2H3
InChIKeyFAQDKLDVXWWYFO-UHFFFAOYSA-N
XLogP3.39
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile 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-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171334575
4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171999500
2-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]quinoline-3-carbonitrile
CID 171997362
2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172881469
2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 172881568
2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171589129
2-[[3-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 172892296
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
CID 171997781
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 171996899) is 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1cc(N(C)C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)C2)ncn1.
What is the InChIKey of 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FAQDKLDVXWWYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5/c1-12-7-17(24-11-23-12)25(2)15-5-6-26(10-15)14-4-3-13(9-22)16(8-14)18(19,20)21/h3-4,7-8,11,15H,5-6,10H2,1-2H3.
What are the key properties of 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 361.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171996899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).