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

C17H16F3N5 — CID 172892308

IUPAC2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(NC2CCN(c3cccc(C(F)(F)F)c3C#N)C2)ncn1
InChIInChI=1S/C17H16F3N5/c1-11-7-16(23-10-22-11)24-12-5-6-25(9-12)15-4-2-3-14(13(15)8-21)17(18,19)20/h2-4,7,10,12H,5-6,9H2,1H3,(H,22,23,24)
InChIKeyJAWICEPNNLISGW-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.37
Rot. Bonds3

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

2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 172892308) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID172892308
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC Name2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(NC2CCN(c3cccc(C(F)(F)F)c3C#N)C2)ncn1
InChIInChI=1S/C17H16F3N5/c1-11-7-16(23-10-22-11)24-12-5-6-25(9-12)15-4-2-3-14(13(15)8-21)17(18,19)20/h2-4,7,10,12H,5-6,9H2,1H3,(H,22,23,24)
InChIKeyJAWICEPNNLISGW-UHFFFAOYSA-N
XLogP3.37
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 166601270
2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996388
2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 171327378
N-[1-(5-fluoro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-6-methylpyrimidin-4-amine
CID 172880905
N-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171704970
N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-amine
CID 171994184
N-methyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 43315016
2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile
CID 171996840
3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 171997109
6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 136532820
N-[1-(3-bromo-2-pyridinyl)piperidin-3-yl]-6-methylpyrimidin-4-amine
CID 171994309
2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 172904436

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 172892308) is 2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile is Cc1cc(NC2CCN(c3cccc(C(F)(F)F)c3C#N)C2)ncn1.
What is the InChIKey of 2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is JAWICEPNNLISGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c1-11-7-16(23-10-22-11)24-12-5-6-25(9-12)15-4-2-3-14(13(15)8-21)17(18,19)20/h2-4,7,10,12H,5-6,9H2,1H3,(H,22,23,24).
What are the key properties of 2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile?
2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 347.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172892308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).