2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile

C13H12F3N5 — CID 79874967

IUPAC2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NCCCn1ccnc1
InChIInChI=1S/C13H12F3N5/c14-13(15,16)11-3-2-10(8-17)12(20-11)19-4-1-6-21-7-5-18-9-21/h2-3,5,7,9H,1,4,6H2,(H,19,20)
InChIKeyLLFQIYVMVOMDAO-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.67
Rot. Bonds5

About 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 79874967) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID79874967
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NCCCn1ccnc1
InChIInChI=1S/C13H12F3N5/c14-13(15,16)11-3-2-10(8-17)12(20-11)19-4-1-6-21-7-5-18-9-21/h2-3,5,7,9H,1,4,6H2,(H,19,20)
InChIKeyLLFQIYVMVOMDAO-UHFFFAOYSA-N
XLogP2.67
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 71503682
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
CID 63673453
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133330590
4-(3-imidazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 62924993
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543580
2-(tert-butylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966207
4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 28994097
6-(3-imidazol-1-ylpropylamino)pyridine-3-carbonitrile
CID 28880579
2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 107489607
4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid
CID 80539504
2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414484
2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 103525261

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 79874967) is 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1NCCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is LLFQIYVMVOMDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c14-13(15,16)11-3-2-10(8-17)12(20-11)19-4-1-6-21-7-5-18-9-21/h2-3,5,7,9H,1,4,6H2,(H,19,20).
What are the key properties of 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 79874967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).