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

C19H18F3N5 — CID 172902660

IUPAC4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(Nc3ccnc(C4CC4)n3)C2)cc1C(F)(F)F
InChIInChI=1S/C19H18F3N5/c20-19(21,22)16-9-15(4-3-13(16)10-23)27-8-6-14(11-27)25-17-5-7-24-18(26-17)12-1-2-12/h3-5,7,9,12,14H,1-2,6,8,11H2,(H,24,25,26)
InChIKeySVOZQIIMGJCSMW-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.94
Rot. Bonds4

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

4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 172902660) has the molecular formula C19H18F3N5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID172902660
Molecular FormulaC19H18F3N5
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC Name4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(Nc3ccnc(C4CC4)n3)C2)cc1C(F)(F)F
InChIInChI=1S/C19H18F3N5/c20-19(21,22)16-9-15(4-3-13(16)10-23)27-8-6-14(11-27)25-17-5-7-24-18(26-17)12-1-2-12/h3-5,7,9,12,14H,1-2,6,8,11H2,(H,24,25,26)
InChIKeySVOZQIIMGJCSMW-UHFFFAOYSA-N
XLogP3.94
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172904403
4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171999500
5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 115300902
2-cyclopropyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 133300100
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354731
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171996899
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
2-cyclopropyl-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 133297396
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 172902660) is 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(Nc3ccnc(C4CC4)n3)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SVOZQIIMGJCSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5/c20-19(21,22)16-9-15(4-3-13(16)10-23)27-8-6-14(11-27)25-17-5-7-24-18(26-17)12-1-2-12/h3-5,7,9,12,14H,1-2,6,8,11H2,(H,24,25,26).
What are the key properties of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 373.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172902660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).