2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile

C22H18F3N5 — CID 56645420

IUPAC2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)ccc1N1CCCC1
InChIInChI=1S/C22H18F3N5/c23-22(24,25)17-4-3-5-18(13-17)28-21-27-9-8-19(29-21)15-6-7-20(16(12-15)14-26)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,27,28,29)
InChIKeyHSGNCPAAWWYZCD-UHFFFAOYSA-N
MW409.42 g/mol
LogP5.38
Rot. Bonds4

About 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile

2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 56645420) has the molecular formula C22H18F3N5 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID56645420
Molecular FormulaC22H18F3N5
Molecular Weight409.42 g/mol
Exact Mass409.15
IUPAC Name2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)ccc1N1CCCC1
InChIInChI=1S/C22H18F3N5/c23-22(24,25)17-4-3-5-18(13-17)28-21-27-9-8-19(29-21)15-6-7-20(16(12-15)14-26)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,27,28,29)
InChIKeyHSGNCPAAWWYZCD-UHFFFAOYSA-N
XLogP5.38
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.42
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile (CID 56645420) is 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)ccc1N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is HSGNCPAAWWYZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5/c23-22(24,25)17-4-3-5-18(13-17)28-21-27-9-8-19(29-21)15-6-7-20(16(12-15)14-26)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,27,28,29).
What are the key properties of 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile?
2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 409.42 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 56645420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).