6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile

C18H17F3N4 — CID 133450651

IUPAC6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESCCN1CCC(Nc2ccc(C#N)cn2)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H17F3N4/c1-2-25-6-5-15(24-16-4-3-11(9-22)10-23-16)18(25)12-7-13(19)17(21)14(20)8-12/h3-4,7-8,10,15,18H,2,5-6H2,1H3,(H,23,24)
InChIKeyDJYGRGQSYGUOBI-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.62
Rot. Bonds4

About 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile

6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 133450651) has the molecular formula C18H17F3N4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
PubChem CID133450651
Molecular FormulaC18H17F3N4
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESCCN1CCC(Nc2ccc(C#N)cn2)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H17F3N4/c1-2-25-6-5-15(24-16-4-3-11(9-22)10-23-16)18(25)12-7-13(19)17(21)14(20)8-12/h3-4,7-8,10,15,18H,2,5-6H2,1H3,(H,23,24)
InChIKeyDJYGRGQSYGUOBI-UHFFFAOYSA-N
XLogP3.62
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile (CID 133450651) is 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile is CCN1CCC(Nc2ccc(C#N)cn2)C1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The InChIKey is DJYGRGQSYGUOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4/c1-2-25-6-5-15(24-16-4-3-11(9-22)10-23-16)18(25)12-7-13(19)17(21)14(20)8-12/h3-4,7-8,10,15,18H,2,5-6H2,1H3,(H,23,24).
What are the key properties of 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 346.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 133450651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).