2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

C20H20F3N5 — CID 172904596

IUPAC2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCN(c2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C20H20F3N5/c1-27(18-6-8-25-19(26-18)13-2-3-13)16-7-9-28(12-16)17-5-4-15(20(21,22)23)10-14(17)11-24/h4-6,8,10,13,16H,2-3,7,9,12H2,1H3
InChIKeyLCLRFOKAVQUTKG-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.96
Rot. Bonds4

About 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 172904596) has the molecular formula C20H20F3N5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID172904596
Molecular FormulaC20H20F3N5
Molecular Weight387.41 g/mol
Exact Mass387.17
IUPAC Name2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCN(c2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C20H20F3N5/c1-27(18-6-8-25-19(26-18)13-2-3-13)16-7-9-28(12-16)17-5-4-15(20(21,22)23)10-14(17)11-24/h4-6,8,10,13,16H,2-3,7,9,12H2,1H3
InChIKeyLCLRFOKAVQUTKG-UHFFFAOYSA-N
XLogP3.96
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 172904606
4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172902269
4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile
CID 172902299
2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 172904436
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-cyclopropyl-N-methylpyrimidin-4-amine
CID 172904106
2-cyclopropyl-N-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904384
3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 175651497
2-cyclopropyl-N-[1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methylpyrimidin-4-amine
CID 172901438
2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 62547609
2-cyclopropyl-N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 172892095
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 115965207
2-[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903029

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 172904596) is 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is CN(c1ccnc(C2CC2)n1)C1CCN(c2ccc(C(F)(F)F)cc2C#N)C1.
What is the InChIKey of 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LCLRFOKAVQUTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5/c1-27(18-6-8-25-19(26-18)13-2-3-13)16-7-9-28(12-16)17-5-4-15(20(21,22)23)10-14(17)11-24/h4-6,8,10,13,16H,2-3,7,9,12H2,1H3.
What are the key properties of 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 387.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172904596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).