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

C20H20F3N5 — CID 172902269

IUPAC4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCN(c2ccc(C#N)cc2C(F)(F)F)C1
InChIInChI=1S/C20H20F3N5/c1-27(18-6-8-25-19(26-18)14-3-4-14)15-7-9-28(12-15)17-5-2-13(11-24)10-16(17)20(21,22)23/h2,5-6,8,10,14-15H,3-4,7,9,12H2,1H3
InChIKeyPJMFMTQMGHJFEB-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.96
Rot. Bonds4

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

4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 172902269) has the molecular formula C20H20F3N5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID172902269
Molecular FormulaC20H20F3N5
Molecular Weight387.41 g/mol
Exact Mass387.17
IUPAC Name4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCN(c2ccc(C#N)cc2C(F)(F)F)C1
InChIInChI=1S/C20H20F3N5/c1-27(18-6-8-25-19(26-18)14-3-4-14)15-7-9-28(12-15)17-5-2-13(11-24)10-16(17)20(21,22)23/h2,5-6,8,10,14-15H,3-4,7,9,12H2,1H3
InChIKeyPJMFMTQMGHJFEB-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 172902269) is 4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile is CN(c1ccnc(C2CC2)n1)C1CCN(c2ccc(C#N)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is PJMFMTQMGHJFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5/c1-27(18-6-8-25-19(26-18)14-3-4-14)15-7-9-28(12-15)17-5-2-13(11-24)10-16(17)20(21,22)23/h2,5-6,8,10,14-15H,3-4,7,9,12H2,1H3.
What are the key properties of 4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(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 4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172902269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).